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

C12H10BrClN2S2 — CID 114891829

IUPAC5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1NCc1ccc(Cl)s1
InChIInChI=1S/C12H10BrClN2S2/c13-7-1-3-10(9(5-7)12(15)17)16-6-8-2-4-11(14)18-8/h1-5,16H,6H2,(H2,15,17)
InChIKeyXRZPKOCQFYAFRU-UHFFFAOYSA-N
MW361.72 g/mol
LogP4.41
Rot. Bonds4

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

5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide (PubChem CID 114891829) has the molecular formula C12H10BrClN2S2 and a molecular weight of 361.72 g/mol. Its IUPAC name is 5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide
PubChem CID114891829
Molecular FormulaC12H10BrClN2S2
Molecular Weight361.72 g/mol
Exact Mass359.92
IUPAC Name5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1NCc1ccc(Cl)s1
InChIInChI=1S/C12H10BrClN2S2/c13-7-1-3-10(9(5-7)12(15)17)16-6-8-2-4-11(14)18-8/h1-5,16H,6H2,(H2,15,17)
InChIKeyXRZPKOCQFYAFRU-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

4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide
CID 114903266
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide
CID 114891240
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 43347207
2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide
CID 114891372
methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate
CID 43679139
5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 114891679
5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide
CID 102698271
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-iodoaniline
CID 107632198
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868
5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
CID 62493698

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide (CID 114891829) is 5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide is NC(=S)c1cc(Br)ccc1NCc1ccc(Cl)s1.
What is the InChIKey of 5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide?
The InChIKey is XRZPKOCQFYAFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2S2/c13-7-1-3-10(9(5-7)12(15)17)16-6-8-2-4-11(14)18-8/h1-5,16H,6H2,(H2,15,17).
What are the key properties of 5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide?
5-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 5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114891829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).