4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid

C9H9N3O2S2 — CID 169363188

IUPAC4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
SMILESCS/C(=N\c1ccc(S(=O)O)cc1)NC#N
InChIInChI=1S/C9H9N3O2S2/c1-15-9(11-6-10)12-7-2-4-8(5-3-7)16(13)14/h2-5H,1H3,(H,11,12)(H,13,14)
InChIKeyWPUZQZXOTLUFNY-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.69
Rot. Bonds2

About 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid

4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid (PubChem CID 169363188) has the molecular formula C9H9N3O2S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid.

Molecular Properties

Compound Name4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
PubChem CID169363188
Molecular FormulaC9H9N3O2S2
Molecular Weight255.32 g/mol
Exact Mass255.01
IUPAC Name4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
SMILESCS/C(=N\c1ccc(S(=O)O)cc1)NC#N
InChIInChI=1S/C9H9N3O2S2/c1-15-9(11-6-10)12-7-2-4-8(5-3-7)16(13)14/h2-5H,1H3,(H,11,12)(H,13,14)
InChIKeyWPUZQZXOTLUFNY-UHFFFAOYSA-N
XLogP1.69
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169360871
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate
CID 169363848
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503
methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169363160
methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate
CID 169363510
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231

Frequently Asked Questions

What is the IUPAC name of 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid?
The IUPAC name of 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid (CID 169363188) is 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid.
What is the SMILES notation for 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid?
The canonical SMILES for 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid is CS/C(=N\c1ccc(S(=O)O)cc1)NC#N.
What is the InChIKey of 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid?
The InChIKey is WPUZQZXOTLUFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2/c1-15-9(11-6-10)12-7-2-4-8(5-3-7)16(13)14/h2-5H,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid?
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid has a molecular weight of 255.32 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid is sourced from PubChem (CID 169363188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).