2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide

C15H15BrN2OS — CID 82867658

IUPAC2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide
SMILESCOc1cc(Nc2cc(C)ccc2C(N)=S)ccc1Br
InChIInChI=1S/C15H15BrN2OS/c1-9-3-5-11(15(17)20)13(7-9)18-10-4-6-12(16)14(8-10)19-2/h3-8,18H,1-2H3,(H2,17,20)
InChIKeyJZSSCCIQGACXGD-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.14
Rot. Bonds4

About 2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide

2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide (PubChem CID 82867658) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide
PubChem CID82867658
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide
SMILESCOc1cc(Nc2cc(C)ccc2C(N)=S)ccc1Br
InChIInChI=1S/C15H15BrN2OS/c1-9-3-5-11(15(17)20)13(7-9)18-10-4-6-12(16)14(8-10)19-2/h3-8,18H,1-2H3,(H2,17,20)
InChIKeyJZSSCCIQGACXGD-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

4-bromo-2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 114903440
2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 82867903
4-amino-2-(4-bromo-3-methoxyanilino)benzamide
CID 82858027
4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide
CID 114903572
4-methoxy-2-(4-methylanilino)benzenecarbothioamide
CID 81306668
2-(4-bromo-3-methoxyanilino)pyridine-3-carbothioamide
CID 82867163
2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide
CID 63513071
2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide
CID 63519036
2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107277897
2-amino-5-(4-bromo-3-methoxyanilino)benzamide
CID 82859808
3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide
CID 82867417
5-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide
CID 82868325

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide?
The IUPAC name of 2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide (CID 82867658) is 2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide is COc1cc(Nc2cc(C)ccc2C(N)=S)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide?
The InChIKey is JZSSCCIQGACXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-9-3-5-11(15(17)20)13(7-9)18-10-4-6-12(16)14(8-10)19-2/h3-8,18H,1-2H3,(H2,17,20).
What are the key properties of 2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide?
2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide 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 2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide is sourced from PubChem (CID 82867658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).