2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide

C14H11BrCl2N2S — CID 114881787

IUPAC2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Cl)c(Nc2cccc(Br)c2C(N)=S)c1Cl
InChIInChI=1S/C14H11BrCl2N2S/c1-7-5-6-9(16)13(12(7)17)19-10-4-2-3-8(15)11(10)14(18)20/h2-6,19H,1H3,(H2,18,20)
InChIKeyBICOOPHAFWQQKA-UHFFFAOYSA-N
MW390.13 g/mol
LogP5.44
Rot. Bonds3

About 2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide

2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide (PubChem CID 114881787) has the molecular formula C14H11BrCl2N2S and a molecular weight of 390.13 g/mol. Its IUPAC name is 2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide
PubChem CID114881787
Molecular FormulaC14H11BrCl2N2S
Molecular Weight390.13 g/mol
Exact Mass387.92
IUPAC Name2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Cl)c(Nc2cccc(Br)c2C(N)=S)c1Cl
InChIInChI=1S/C14H11BrCl2N2S/c1-7-5-6-9(16)13(12(7)17)19-10-4-2-3-8(15)11(10)14(18)20/h2-6,19H,1H3,(H2,18,20)
InChIKeyBICOOPHAFWQQKA-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-bromo-6-(2,6-dichloro-3-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

2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide
CID 114882522
2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
CID 114881922
2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114881877
2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 107574800
2-(2,6-dichloro-3-methylanilino)benzenethiol
CID 137454964
[2-(2,6-dichloro-3-methylanilino)phenyl]methanol
CID 15027375
4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 81285280
2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 62501590
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide
CID 103292612
N-[1-[2-(2,6-dichloro-3-methylanilino)phenyl]ethylidene]hydroxylamine
CID 86744462

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide (CID 114881787) is 2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide is Cc1ccc(Cl)c(Nc2cccc(Br)c2C(N)=S)c1Cl.
What is the InChIKey of 2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide?
The InChIKey is BICOOPHAFWQQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N2S/c1-7-5-6-9(16)13(12(7)17)19-10-4-2-3-8(15)11(10)14(18)20/h2-6,19H,1H3,(H2,18,20).
What are the key properties of 2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide?
2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide 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-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 114881787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).