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

C14H12BrClN2OS — CID 82804162

IUPAC3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide
SMILESCOc1ccc(Cl)c(Nc2ccc(C(N)=S)cc2Br)c1
InChIInChI=1S/C14H12BrClN2OS/c1-19-9-3-4-11(16)13(7-9)18-12-5-2-8(14(17)20)6-10(12)15/h2-7,18H,1H3,(H2,17,20)
InChIKeyPQEFPOHAXPOWEB-UHFFFAOYSA-N
MW371.69 g/mol
LogP4.49
Rot. Bonds4

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

3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide (PubChem CID 82804162) has the molecular formula C14H12BrClN2OS and a molecular weight of 371.69 g/mol. Its IUPAC name is 3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide
PubChem CID82804162
Molecular FormulaC14H12BrClN2OS
Molecular Weight371.69 g/mol
Exact Mass369.95
IUPAC Name3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide
SMILESCOc1ccc(Cl)c(Nc2ccc(C(N)=S)cc2Br)c1
InChIInChI=1S/C14H12BrClN2OS/c1-19-9-3-4-11(16)13(7-9)18-12-5-2-8(14(17)20)6-10(12)15/h2-7,18H,1H3,(H2,17,20)
InChIKeyPQEFPOHAXPOWEB-UHFFFAOYSA-N
XLogP4.49
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.69
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82786859
3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727258
3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82804996
3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
CID 82805015
3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide
CID 82805086
N-(4-carbamothioyl-2-chlorophenyl)-4-methoxybenzamide
CID 107808544
4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide
CID 65322766
5-bromo-N-(2-chloro-5-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 64623490

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide (CID 82804162) is 3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide is COc1ccc(Cl)c(Nc2ccc(C(N)=S)cc2Br)c1.
What is the InChIKey of 3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide?
The InChIKey is PQEFPOHAXPOWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2OS/c1-19-9-3-4-11(16)13(7-9)18-12-5-2-8(14(17)20)6-10(12)15/h2-7,18H,1H3,(H2,17,20).
What are the key properties of 3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide?
3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide has a molecular weight of 371.69 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 82804162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).