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

C15H15BrN2OS — CID 82804996

IUPAC3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide
SMILESCOc1ccc(C)cc1Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C15H15BrN2OS/c1-9-3-6-14(19-2)13(7-9)18-12-5-4-10(15(17)20)8-11(12)16/h3-8,18H,1-2H3,(H2,17,20)
InChIKeySESPDLUUCNCNCH-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.14
Rot. Bonds4

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

3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide (PubChem CID 82804996) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide
PubChem CID82804996
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide
SMILESCOc1ccc(C)cc1Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C15H15BrN2OS/c1-9-3-6-14(19-2)13(7-9)18-12-5-4-10(15(17)20)8-11(12)16/h3-8,18H,1-2H3,(H2,17,20)
InChIKeySESPDLUUCNCNCH-UHFFFAOYSA-N
XLogP4.14
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.14
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-bromo-4-methylphenoxy)benzenecarbothioamide
CID 82804196
3-bromo-4-(2-chloro-5-methoxyanilino)benzenecarbothioamide
CID 82804162
3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
CID 82805015
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
4-(2-methoxyanilino)-3-methylbenzenecarbothioamide
CID 54934144
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727258
2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 62501918
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide (CID 82804996) is 3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide is COc1ccc(C)cc1Nc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide?
The InChIKey is SESPDLUUCNCNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-9-3-6-14(19-2)13(7-9)18-12-5-4-10(15(17)20)8-11(12)16/h3-8,18H,1-2H3,(H2,17,20).
What are the key properties of 3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide?
3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide has a molecular weight of 351.27 g/mol, XLogP of 4.14, 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-methoxy-5-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 82804996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).