3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid

C10H7BrClN3O2S — CID 169363605

IUPAC3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
SMILESCS/C(=N\c1c(Br)ccc(Cl)c1C(=O)O)NC#N
InChIInChI=1S/C10H7BrClN3O2S/c1-18-10(14-4-13)15-8-5(11)2-3-6(12)7(8)9(16)17/h2-3H,1H3,(H,14,15)(H,16,17)
InChIKeyUUWBZEMBZNAQHO-UHFFFAOYSA-N
MW348.61 g/mol
LogP3.22
Rot. Bonds2

About 3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid

3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid (PubChem CID 169363605) has the molecular formula C10H7BrClN3O2S and a molecular weight of 348.61 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
PubChem CID169363605
Molecular FormulaC10H7BrClN3O2S
Molecular Weight348.61 g/mol
Exact Mass346.91
IUPAC Name3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
SMILESCS/C(=N\c1c(Br)ccc(Cl)c1C(=O)O)NC#N
InChIInChI=1S/C10H7BrClN3O2S/c1-18-10(14-4-13)15-8-5(11)2-3-6(12)7(8)9(16)17/h2-3H,1H3,(H,14,15)(H,16,17)
InChIKeyUUWBZEMBZNAQHO-UHFFFAOYSA-N
XLogP3.22
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.61
LogP ≤ 53.22
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'}

Analyze 3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169361500
methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364466
2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid
CID 168604816
5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoic acid
CID 169364522
methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate
CID 169360222
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate
CID 169364492
methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate
CID 169361936
4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169364355
methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate
CID 169360270
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate
CID 169360510

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid?
The IUPAC name of 3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid (CID 169363605) is 3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid.
What is the SMILES notation for 3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid?
The canonical SMILES for 3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid is CS/C(=N\c1c(Br)ccc(Cl)c1C(=O)O)NC#N.
What is the InChIKey of 3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid?
The InChIKey is UUWBZEMBZNAQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClN3O2S/c1-18-10(14-4-13)15-8-5(11)2-3-6(12)7(8)9(16)17/h2-3H,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid?
3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid has a molecular weight of 348.61 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid is sourced from PubChem (CID 169363605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).