2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid

C10H9N3O3S — CID 169364808

IUPAC2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
SMILESCS/C(=N\c1ccc(O)cc1C(=O)O)NC#N
InChIInChI=1S/C10H9N3O3S/c1-17-10(12-5-11)13-8-3-2-6(14)4-7(8)9(15)16/h2-4,14H,1H3,(H,12,13)(H,15,16)
InChIKeyHPAWDYLQHNNLGJ-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.51
Rot. Bonds2

About 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid

2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid (PubChem CID 169364808) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
PubChem CID169364808
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
SMILESCS/C(=N\c1ccc(O)cc1C(=O)O)NC#N
InChIInChI=1S/C10H9N3O3S/c1-17-10(12-5-11)13-8-3-2-6(14)4-7(8)9(15)16/h2-4,14H,1H3,(H,12,13)(H,15,16)
InChIKeyHPAWDYLQHNNLGJ-UHFFFAOYSA-N
XLogP1.51
TPSA105.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid
CID 169364501
4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169364355
5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid
CID 169363467
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid
CID 169364570
methyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169363899
[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
CID 169363934
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid
CID 169362331
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid
CID 169361906

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid (CID 169364808) is 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid is CS/C(=N\c1ccc(O)cc1C(=O)O)NC#N.
What is the InChIKey of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid?
The InChIKey is HPAWDYLQHNNLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c1-17-10(12-5-11)13-8-3-2-6(14)4-7(8)9(15)16/h2-4,14H,1H3,(H,12,13)(H,15,16).
What are the key properties of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid?
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid has a molecular weight of 251.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 169364808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).