2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide

C14H11BrCl2N2S — CID 104723833

IUPAC2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide
SMILESCc1cc(Br)c(Nc2cc(Cl)ccc2C(N)=S)cc1Cl
InChIInChI=1S/C14H11BrCl2N2S/c1-7-4-10(15)13(6-11(7)17)19-12-5-8(16)2-3-9(12)14(18)20/h2-6,19H,1H3,(H2,18,20)
InChIKeyLTVFYAIUXNASDQ-UHFFFAOYSA-N
MW390.13 g/mol
LogP5.44
Rot. Bonds3

About 2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide

2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide (PubChem CID 104723833) has the molecular formula C14H11BrCl2N2S and a molecular weight of 390.13 g/mol. Its IUPAC name is 2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide
PubChem CID104723833
Molecular FormulaC14H11BrCl2N2S
Molecular Weight390.13 g/mol
Exact Mass387.92
IUPAC Name2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide
SMILESCc1cc(Br)c(Nc2cc(Cl)ccc2C(N)=S)cc1Cl
InChIInChI=1S/C14H11BrCl2N2S/c1-7-4-10(15)13(6-11(7)17)19-12-5-8(16)2-3-9(12)14(18)20/h2-6,19H,1H3,(H2,18,20)
InChIKeyLTVFYAIUXNASDQ-UHFFFAOYSA-N
XLogP5.44
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.13
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide 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

4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727270
4-bromo-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 114903509
2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide
CID 63519036
4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 63513763
4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide
CID 63518182
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727258
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid
CID 104724463
4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 79050119
2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide
CID 107600580
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114903557
4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
CID 55222534

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide (CID 104723833) is 2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide is Cc1cc(Br)c(Nc2cc(Cl)ccc2C(N)=S)cc1Cl.
What is the InChIKey of 2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide?
The InChIKey is LTVFYAIUXNASDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N2S/c1-7-4-10(15)13(6-11(7)17)19-12-5-8(16)2-3-9(12)14(18)20/h2-6,19H,1H3,(H2,18,20).
What are the key properties of 2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide?
2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide has a molecular weight of 390.13 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 104723833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).