3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide

C7H4ClF3N2S — CID 2736701

IUPAC3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C7H4ClF3N2S/c8-4-1-3(7(9,10)11)2-13-5(4)6(12)14/h1-2H,(H2,12,14)
InChIKeyCPVWNBFVUZXXRY-UHFFFAOYSA-N
MW240.64 g/mol
LogP2.39
Rot. Bonds1

About 3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide

3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide (PubChem CID 2736701) has the molecular formula C7H4ClF3N2S and a molecular weight of 240.64 g/mol. Its IUPAC name is 3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide
PubChem CID2736701
Molecular FormulaC7H4ClF3N2S
Molecular Weight240.64 g/mol
Exact Mass239.97
IUPAC Name3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C7H4ClF3N2S/c8-4-1-3(7(9,10)11)2-13-5(4)6(12)14/h1-2H,(H2,12,14)
InChIKeyCPVWNBFVUZXXRY-UHFFFAOYSA-N
XLogP2.39
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide?
The IUPAC name of 3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide (CID 2736701) is 3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide.
What is the SMILES notation for 3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide?
The canonical SMILES for 3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide is NC(=S)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide?
The InChIKey is CPVWNBFVUZXXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3N2S/c8-4-1-3(7(9,10)11)2-13-5(4)6(12)14/h1-2H,(H2,12,14).
What are the key properties of 3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide?
3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide has a molecular weight of 240.64 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide is sourced from PubChem (CID 2736701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).