4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide

C13H14F3N3OS — CID 62093476

IUPAC4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCCNC2=O)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)9-6-7(3-4-8(9)11(17)21)19-10-2-1-5-18-12(10)20/h3-4,6,10,19H,1-2,5H2,(H2,17,21)(H,18,20)
InChIKeyAQWZFHNAZPZIIP-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.03
Rot. Bonds3

About 4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide

4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 62093476) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID62093476
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCCNC2=O)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)9-6-7(3-4-8(9)11(17)21)19-10-2-1-5-18-12(10)20/h3-4,6,10,19H,1-2,5H2,(H2,17,21)(H,18,20)
InChIKeyAQWZFHNAZPZIIP-UHFFFAOYSA-N
XLogP2.03
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.03
H-Bond Donors ≤ 53
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-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide (CID 62093476) is 4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1ccc(NC2CCCNC2=O)cc1C(F)(F)F.
What is the InChIKey of 4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is AQWZFHNAZPZIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c14-13(15,16)9-6-7(3-4-8(9)11(17)21)19-10-2-1-5-18-12(10)20/h3-4,6,10,19H,1-2,5H2,(H2,17,21)(H,18,20).
What are the key properties of 4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 317.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 62093476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).