3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide

C13H8ClF3N2OS — CID 87274125

IUPAC3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide
SMILESFC(F)(F)Oc1ccc(NC(=S)c2ccncc2Cl)cc1
InChIInChI=1S/C13H8ClF3N2OS/c14-11-7-18-6-5-10(11)12(21)19-8-1-3-9(4-2-8)20-13(15,16)17/h1-7H,(H,19,21)
InChIKeySYLPJYGBXCFKMJ-UHFFFAOYSA-N
MW332.73 g/mol
LogP4.42
Rot. Bonds3

About 3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide

3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide (PubChem CID 87274125) has the molecular formula C13H8ClF3N2OS and a molecular weight of 332.73 g/mol. Its IUPAC name is 3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide
PubChem CID87274125
Molecular FormulaC13H8ClF3N2OS
Molecular Weight332.73 g/mol
Exact Mass332.00
IUPAC Name3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide
SMILESFC(F)(F)Oc1ccc(NC(=S)c2ccncc2Cl)cc1
InChIInChI=1S/C13H8ClF3N2OS/c14-11-7-18-6-5-10(11)12(21)19-8-1-3-9(4-2-8)20-13(15,16)17/h1-7H,(H,19,21)
InChIKeySYLPJYGBXCFKMJ-UHFFFAOYSA-N
XLogP4.42
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.73
LogP ≤ 54.42
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

1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 2732842
N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 2711308
(3-amino-4-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 53414396
3-chloropyridine-4-carbothioamide
CID 82668449
2-chloro-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643241
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-diamine
CID 104532253
2-amino-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 62060327
3-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-4-carboxamide
CID 66484493
2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide
CID 28514655

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide?
The IUPAC name of 3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide (CID 87274125) is 3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide.
What is the SMILES notation for 3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide?
The canonical SMILES for 3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide is FC(F)(F)Oc1ccc(NC(=S)c2ccncc2Cl)cc1.
What is the InChIKey of 3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide?
The InChIKey is SYLPJYGBXCFKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2OS/c14-11-7-18-6-5-10(11)12(21)19-8-1-3-9(4-2-8)20-13(15,16)17/h1-7H,(H,19,21).
What are the key properties of 3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide?
3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide has a molecular weight of 332.73 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carbothioamide is sourced from PubChem (CID 87274125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).