5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide

C13H10F3N3OS — CID 115488112

IUPAC5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C13H10F3N3OS/c14-13(15,16)20-10-4-1-8(2-5-10)19-9-3-6-11(12(17)21)18-7-9/h1-7,19H,(H2,17,21)
InChIKeyRJGAPCXWVONCRB-UHFFFAOYSA-N
MW313.30 g/mol
LogP3.36
Rot. Bonds4

About 5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide

5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide (PubChem CID 115488112) has the molecular formula C13H10F3N3OS and a molecular weight of 313.30 g/mol. Its IUPAC name is 5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide
PubChem CID115488112
Molecular FormulaC13H10F3N3OS
Molecular Weight313.30 g/mol
Exact Mass313.05
IUPAC Name5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C13H10F3N3OS/c14-13(15,16)20-10-4-1-8(2-5-10)19-9-3-6-11(12(17)21)18-7-9/h1-7,19H,(H2,17,21)
InChIKeyRJGAPCXWVONCRB-UHFFFAOYSA-N
XLogP3.36
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide
CID 28514655
5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide
CID 115488099
5-(4-methoxy-2-methylanilino)pyridine-2-carbothioamide
CID 115488550
5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide
CID 115488880
5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-diamine
CID 104532253
5-bromo-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
CID 25093333
5-iodo-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 116648818
5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide
CID 82818596
5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide
CID 115488157
5-(2-cyclopropylethylamino)pyridine-2-carbothioamide
CID 115488684
1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 2732842

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide?
The IUPAC name of 5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide (CID 115488112) is 5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide?
The canonical SMILES for 5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide is NC(=S)c1ccc(Nc2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide?
The InChIKey is RJGAPCXWVONCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3OS/c14-13(15,16)20-10-4-1-8(2-5-10)19-9-3-6-11(12(17)21)18-7-9/h1-7,19H,(H2,17,21).
What are the key properties of 5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide?
5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide has a molecular weight of 313.30 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide is sourced from PubChem (CID 115488112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).