2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide

C11H8F3N3S — CID 43331299

IUPAC2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1-n1ccnc1
InChIInChI=1S/C11H8F3N3S/c12-11(13,14)7-1-2-9(8(5-7)10(15)18)17-4-3-16-6-17/h1-6H,(H2,15,18)
InChIKeyAQAHKCBPNORHLW-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.53
Rot. Bonds2

About 2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide

2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43331299) has the molecular formula C11H8F3N3S and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID43331299
Molecular FormulaC11H8F3N3S
Molecular Weight271.27 g/mol
Exact Mass271.04
IUPAC Name2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1-n1ccnc1
InChIInChI=1S/C11H8F3N3S/c12-11(13,14)7-1-2-9(8(5-7)10(15)18)17-4-3-16-6-17/h1-6H,(H2,15,18)
InChIKeyAQAHKCBPNORHLW-UHFFFAOYSA-N
XLogP2.53
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.53
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

5-bromo-2-imidazol-1-ylbenzenecarbothioamide
CID 114892137
N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline
CID 5096428
N-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
CID 172916327
1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol
CID 168637796
2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
CID 62932311
2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid
CID 139444181
2-imidazol-1-yl-6-(trifluoromethyl)-1H-benzimidazole
CID 73011048
[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]methanamine
CID 66633522
3-imidazol-1-yl-5-(trifluoromethyl)benzamide
CID 143662292
1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 172916328
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide
CID 102781102
2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331254

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide (CID 43331299) is 2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1-n1ccnc1.
What is the InChIKey of 2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is AQAHKCBPNORHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3S/c12-11(13,14)7-1-2-9(8(5-7)10(15)18)17-4-3-16-6-17/h1-6H,(H2,15,18).
What are the key properties of 2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide?
2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 271.27 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43331299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).