4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide

C13H9ClF3N3S — CID 63669304

IUPAC4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Nc2ccc(C(F)(F)F)cc2Cl)ccn1
InChIInChI=1S/C13H9ClF3N3S/c14-9-5-7(13(15,16)17)1-2-10(9)20-8-3-4-19-11(6-8)12(18)21/h1-6H,(H2,18,21)(H,19,20)
InChIKeyRPPYSVSFNAWFJZ-UHFFFAOYSA-N
MW331.75 g/mol
LogP4.13
Rot. Bonds3

About 4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide

4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide (PubChem CID 63669304) has the molecular formula C13H9ClF3N3S and a molecular weight of 331.75 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide
PubChem CID63669304
Molecular FormulaC13H9ClF3N3S
Molecular Weight331.75 g/mol
Exact Mass331.02
IUPAC Name4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Nc2ccc(C(F)(F)F)cc2Cl)ccn1
InChIInChI=1S/C13H9ClF3N3S/c14-9-5-7(13(15,16)17)1-2-10(9)20-8-3-4-19-11(6-8)12(18)21/h1-6H,(H2,18,21)(H,19,20)
InChIKeyRPPYSVSFNAWFJZ-UHFFFAOYSA-N
XLogP4.13
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide (CID 63669304) is 4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide is NC(=S)c1cc(Nc2ccc(C(F)(F)F)cc2Cl)ccn1.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide?
The InChIKey is RPPYSVSFNAWFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3S/c14-9-5-7(13(15,16)17)1-2-10(9)20-8-3-4-19-11(6-8)12(18)21/h1-6H,(H2,18,21)(H,19,20).
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide?
4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide has a molecular weight of 331.75 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide is sourced from PubChem (CID 63669304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).