40283-93-0
C₁₀H₁₄N₂O₄S₂·290.400 g/mol·CID 99146
IUPAC: 1-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-4-methoxybenzene
Also known as: NSC 187551, Methanethiol, N-(p-methoxybenzyl)amidino-, hydrogen thiosulfate, S-((N-(p-Methoxybenzyl)amidino)methyl) hydrogen thiosulfate, DTXSID10193290, Thiosulfuric acid (H2S2O3), S-(2-imino-2-(((4-methoxyphenyl)methyl)amino)ethyl) ester (+7 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
290.400g/mol
Exact Mass
290.039499Da
Monoisotopic Mass
290.039499Da
XLogP
0.2
Polar Surface Area
136.0Ų
Complexity
370
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
6
Rotatable Bonds
6
Heavy Atoms
18
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 290.4 g/mol
MW ≤ 500
✓ 0.2
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 6
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C10H14N2O4S2/c1-16-9-4-2-8(3-5-9)6-12-10(11)7-17-18(13,14)15/h2-5H,6-7H2,1H3,(H2,11,12)(H,13,14,15)
Isomers8 compounds with formula C₁₀H₁₄N₂O₄S₂
4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 5356 · 290.4 g/mol
5-[(2-methoxyethylamino)methyl]thieno[2,3-b]furan-2-sulfonamide
CID 14327013 · 290.4 g/mol
4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 788064 · 290.4 g/mol
N-[4-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]sulfonylphenyl]acetamide
CID 4647480 · 290.4 g/mol
N-(3-methoxypropyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide
CID 16195341 · 290.4 g/mol
methyl [2-methyl-2-(4-methylphenyl)sulfonylhydrazinyl]sulfanylformate
CID 13663339 · 290.4 g/mol
methyl (2-benzylsulfonyl-2-methylhydrazinyl)sulfanylformate
CID 14498211 · 290.4 g/mol
(5R,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44327121 · 290.4 g/mol