4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide

C12H10BrClN2S2 — CID 114903266

IUPAC4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C12H10BrClN2S2/c13-7-1-3-9(12(15)17)10(5-7)16-6-8-2-4-11(14)18-8/h1-5,16H,6H2,(H2,15,17)
InChIKeyXANHXFQQVLFAJL-UHFFFAOYSA-N
MW361.72 g/mol
LogP4.41
Rot. Bonds4

About 4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide

4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide (PubChem CID 114903266) has the molecular formula C12H10BrClN2S2 and a molecular weight of 361.72 g/mol. Its IUPAC name is 4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide
PubChem CID114903266
Molecular FormulaC12H10BrClN2S2
Molecular Weight361.72 g/mol
Exact Mass359.92
IUPAC Name4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C12H10BrClN2S2/c13-7-1-3-9(12(15)17)10(5-7)16-6-8-2-4-11(14)18-8/h1-5,16H,6H2,(H2,15,17)
InChIKeyXANHXFQQVLFAJL-UHFFFAOYSA-N
XLogP4.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.72
LogP ≤ 54.41
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

5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide
CID 114891829
2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide
CID 63082341
4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 114181500
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide
CID 107030591
4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 65243824
4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 114902578
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide
CID 114903357
4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 114903210
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 106010373
4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339245
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
CID 114903527

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide (CID 114903266) is 4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide is NC(=S)c1ccc(Br)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide?
The InChIKey is XANHXFQQVLFAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2S2/c13-7-1-3-9(12(15)17)10(5-7)16-6-8-2-4-11(14)18-8/h1-5,16H,6H2,(H2,15,17).
What are the key properties of 4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide?
4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide has a molecular weight of 361.72 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114903266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).