3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide

C14H11BrCl2N2S — CID 104727258

IUPAC3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
SMILESCc1cc(Cl)c(Nc2ccc(C(N)=S)cc2Br)cc1Cl
InChIInChI=1S/C14H11BrCl2N2S/c1-7-4-11(17)13(6-10(7)16)19-12-3-2-8(14(18)20)5-9(12)15/h2-6,19H,1H3,(H2,18,20)
InChIKeyZHHJYCNIRJCGPT-UHFFFAOYSA-N
MW390.13 g/mol
LogP5.44
Rot. Bonds3

About 3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide

3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide (PubChem CID 104727258) has the molecular formula C14H11BrCl2N2S and a molecular weight of 390.13 g/mol. Its IUPAC name is 3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
PubChem CID104727258
Molecular FormulaC14H11BrCl2N2S
Molecular Weight390.13 g/mol
Exact Mass387.92
IUPAC Name3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
SMILESCc1cc(Cl)c(Nc2ccc(C(N)=S)cc2Br)cc1Cl
InChIInChI=1S/C14H11BrCl2N2S/c1-7-4-11(17)13(6-10(7)16)19-12-3-2-8(14(18)20)5-9(12)15/h2-6,19H,1H3,(H2,18,20)
InChIKeyZHHJYCNIRJCGPT-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'}

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Related Compounds

3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635531
4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
CID 104727259
3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82786859
3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide
CID 82804162
3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
CID 82805015
4-bromo-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 114903509
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727270
2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide
CID 104723833

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide (CID 104727258) is 3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide is Cc1cc(Cl)c(Nc2ccc(C(N)=S)cc2Br)cc1Cl.
What is the InChIKey of 3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide?
The InChIKey is ZHHJYCNIRJCGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N2S/c1-7-4-11(17)13(6-10(7)16)19-12-3-2-8(14(18)20)5-9(12)15/h2-6,19H,1H3,(H2,18,20).
What are the key properties of 3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide?
3-bromo-4-(2,5-dichloro-4-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 3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 104727258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).