3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide

C14H12BrClN2S — CID 107635531

IUPAC3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Cl)c(Nc2ccc(C(N)=S)cc2Br)c1
InChIInChI=1S/C14H12BrClN2S/c1-8-2-4-11(16)13(6-8)18-12-5-3-9(14(17)19)7-10(12)15/h2-7,18H,1H3,(H2,17,19)
InChIKeyAMLXIOQIWTZEQT-UHFFFAOYSA-N
MW355.69 g/mol
LogP4.79
Rot. Bonds3

About 3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide

3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide (PubChem CID 107635531) has the molecular formula C14H12BrClN2S and a molecular weight of 355.69 g/mol. Its IUPAC name is 3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide
PubChem CID107635531
Molecular FormulaC14H12BrClN2S
Molecular Weight355.69 g/mol
Exact Mass353.96
IUPAC Name3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Cl)c(Nc2ccc(C(N)=S)cc2Br)c1
InChIInChI=1S/C14H12BrClN2S/c1-8-2-4-11(16)13(6-8)18-12-5-3-9(14(17)19)7-10(12)15/h2-7,18H,1H3,(H2,17,19)
InChIKeyAMLXIOQIWTZEQT-UHFFFAOYSA-N
XLogP4.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.69
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide 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-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727258
3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide
CID 82804162
3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82804996
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82786859
3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025
3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
CID 82805015
5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635512
3-chloro-4-(4-methylanilino)benzenecarbothioamide
CID 63086941
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide (CID 107635531) is 3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide is Cc1ccc(Cl)c(Nc2ccc(C(N)=S)cc2Br)c1.
What is the InChIKey of 3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide?
The InChIKey is AMLXIOQIWTZEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2S/c1-8-2-4-11(16)13(6-8)18-12-5-3-9(14(17)19)7-10(12)15/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide?
3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide has a molecular weight of 355.69 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 107635531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).