5-bromo-2-imidazol-1-ylbenzenecarbothioamide

C10H8BrN3S — CID 114892137

IUPAC5-bromo-2-imidazol-1-ylbenzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1-n1ccnc1
InChIInChI=1S/C10H8BrN3S/c11-7-1-2-9(8(5-7)10(12)15)14-4-3-13-6-14/h1-6H,(H2,12,15)
InChIKeyBQLBMMHNUFHRCP-UHFFFAOYSA-N
MW282.17 g/mol
LogP2.27
Rot. Bonds2

About 5-bromo-2-imidazol-1-ylbenzenecarbothioamide

5-bromo-2-imidazol-1-ylbenzenecarbothioamide (PubChem CID 114892137) has the molecular formula C10H8BrN3S and a molecular weight of 282.17 g/mol. Its IUPAC name is 5-bromo-2-imidazol-1-ylbenzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-imidazol-1-ylbenzenecarbothioamide
PubChem CID114892137
Molecular FormulaC10H8BrN3S
Molecular Weight282.17 g/mol
Exact Mass280.96
IUPAC Name5-bromo-2-imidazol-1-ylbenzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1-n1ccnc1
InChIInChI=1S/C10H8BrN3S/c11-7-1-2-9(8(5-7)10(12)15)14-4-3-13-6-14/h1-6H,(H2,12,15)
InChIKeyBQLBMMHNUFHRCP-UHFFFAOYSA-N
XLogP2.27
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide
CID 43331299
1-(4-bromo-2-methylphenyl)imidazole
CID 70332968
(5-bromo-2-imidazol-1-ylphenyl)-(2-chlorophenyl)methanone
CID 21497412
1-(5-bromo-2-imidazol-1-ylphenyl)ethanamine
CID 82968273
5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
CID 114892139
1-[5-bromo-2-(chloromethyl)phenyl]imidazole
CID 43174120
3-bromo-N'-hydroxy-4-imidazol-1-ylbenzenecarboximidamide
CID 82799187
2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide
CID 114892143
5,8-di(imidazol-1-yl)quinoxaline
CID 132507181
5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
CID 114891210
5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide
CID 82704423
5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 104982766

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-imidazol-1-ylbenzenecarbothioamide?
The IUPAC name of 5-bromo-2-imidazol-1-ylbenzenecarbothioamide (CID 114892137) is 5-bromo-2-imidazol-1-ylbenzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-imidazol-1-ylbenzenecarbothioamide?
The canonical SMILES for 5-bromo-2-imidazol-1-ylbenzenecarbothioamide is NC(=S)c1cc(Br)ccc1-n1ccnc1.
What is the InChIKey of 5-bromo-2-imidazol-1-ylbenzenecarbothioamide?
The InChIKey is BQLBMMHNUFHRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3S/c11-7-1-2-9(8(5-7)10(12)15)14-4-3-13-6-14/h1-6H,(H2,12,15).
What are the key properties of 5-bromo-2-imidazol-1-ylbenzenecarbothioamide?
5-bromo-2-imidazol-1-ylbenzenecarbothioamide has a molecular weight of 282.17 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-imidazol-1-ylbenzenecarbothioamide is sourced from PubChem (CID 114892137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).