2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide

C13H14F3N3OS — CID 106256382

IUPAC2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCN1CCC(Nc2ccc(C(F)(F)F)cc2C(N)=S)C1=O
InChIInChI=1S/C13H14F3N3OS/c1-19-5-4-10(12(19)20)18-9-3-2-7(13(14,15)16)6-8(9)11(17)21/h2-3,6,10,18H,4-5H2,1H3,(H2,17,21)
InChIKeyGCTREQVJPSNCRQ-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.98
Rot. Bonds3

About 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide

2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 106256382) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID106256382
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCN1CCC(Nc2ccc(C(F)(F)F)cc2C(N)=S)C1=O
InChIInChI=1S/C13H14F3N3OS/c1-19-5-4-10(12(19)20)18-9-3-2-7(13(14,15)16)6-8(9)11(17)21/h2-3,6,10,18H,4-5H2,1H3,(H2,17,21)
InChIKeyGCTREQVJPSNCRQ-UHFFFAOYSA-N
XLogP1.98
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-oxopiperidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 62093477
2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 106256366
2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 79361318
2-fluoro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)benzamide
CID 103765338
2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 114546656
2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 62087178
2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 62361318
1-methyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 167917048
2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 114546691
2-amino-4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzamide
CID 106259003
5-fluoro-4-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzamide
CID 71975561
(3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one
CID 96568047

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide (CID 106256382) is 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide is CN1CCC(Nc2ccc(C(F)(F)F)cc2C(N)=S)C1=O.
What is the InChIKey of 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is GCTREQVJPSNCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-19-5-4-10(12(19)20)18-9-3-2-7(13(14,15)16)6-8(9)11(17)21/h2-3,6,10,18H,4-5H2,1H3,(H2,17,21).
What are the key properties of 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 317.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 106256382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).