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

C15H14BrClN2OS — CID 82786859

IUPAC3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide
SMILESCOc1cc(Cl)c(C)cc1Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C15H14BrClN2OS/c1-8-5-13(14(20-2)7-11(8)17)19-12-4-3-9(15(18)21)6-10(12)16/h3-7,19H,1-2H3,(H2,18,21)
InChIKeyMXARPSFWENYROZ-UHFFFAOYSA-N
MW385.71 g/mol
LogP4.80
Rot. Bonds4

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

3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide (PubChem CID 82786859) has the molecular formula C15H14BrClN2OS and a molecular weight of 385.71 g/mol. Its IUPAC name is 3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide
PubChem CID82786859
Molecular FormulaC15H14BrClN2OS
Molecular Weight385.71 g/mol
Exact Mass383.97
IUPAC Name3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide
SMILESCOc1cc(Cl)c(C)cc1Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C15H14BrClN2OS/c1-8-5-13(14(20-2)7-11(8)17)19-12-4-3-9(15(18)21)6-10(12)16/h3-7,19H,1-2H3,(H2,18,21)
InChIKeyMXARPSFWENYROZ-UHFFFAOYSA-N
XLogP4.80
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.71
LogP ≤ 54.80
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-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727258
3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82804996
3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide
CID 82804162
3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635531
2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide
CID 63513071
3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
CID 82805015
3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid
CID 60989481
3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
CID 63087463
3-bromo-4-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)benzamide
CID 107999177
3-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)-4-methylbenzamide
CID 81456873
4-(4-chloro-2-methoxy-5-methylanilino)pyridine-2-carbothioamide
CID 62924493
3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide (CID 82786859) is 3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide is COc1cc(Cl)c(C)cc1Nc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide?
The InChIKey is MXARPSFWENYROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2OS/c1-8-5-13(14(20-2)7-11(8)17)19-12-4-3-9(15(18)21)6-10(12)16/h3-7,19H,1-2H3,(H2,18,21).
What are the key properties of 3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide?
3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide has a molecular weight of 385.71 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 82786859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).