3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid

C11H10BrN3O2S — CID 169361500

IUPAC3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
SMILESCS/C(=N\c1c(C)cc(C(=O)O)cc1Br)NC#N
InChIInChI=1S/C11H10BrN3O2S/c1-6-3-7(10(16)17)4-8(12)9(6)15-11(18-2)14-5-13/h3-4H,1-2H3,(H,14,15)(H,16,17)
InChIKeyHNBDWICEGHJXLI-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.88
Rot. Bonds2

About 3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid

3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid (PubChem CID 169361500) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
PubChem CID169361500
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
SMILESCS/C(=N\c1c(C)cc(C(=O)O)cc1Br)NC#N
InChIInChI=1S/C11H10BrN3O2S/c1-6-3-7(10(16)17)4-8(12)9(6)15-11(18-2)14-5-13/h3-4H,1-2H3,(H,14,15)(H,16,17)
InChIKeyHNBDWICEGHJXLI-UHFFFAOYSA-N
XLogP2.88
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.88
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-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid?
The IUPAC name of 3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid (CID 169361500) is 3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid.
What is the SMILES notation for 3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid?
The canonical SMILES for 3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid is CS/C(=N\c1c(C)cc(C(=O)O)cc1Br)NC#N.
What is the InChIKey of 3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid?
The InChIKey is HNBDWICEGHJXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-6-3-7(10(16)17)4-8(12)9(6)15-11(18-2)14-5-13/h3-4H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid?
3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid has a molecular weight of 328.19 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid is sourced from PubChem (CID 169361500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).