1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide

C12H13F2N3OS — CID 107934486

IUPAC1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C12H13F2N3OS/c13-9-6(12(16)19)3-4-7(10(9)14)17-5-1-2-8(17)11(15)18/h3-4,8H,1-2,5H2,(H2,15,18)(H2,16,19)
InChIKeyKARUJJKQHVCSTD-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.05
Rot. Bonds3

About 1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide

1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide (PubChem CID 107934486) has the molecular formula C12H13F2N3OS and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide
PubChem CID107934486
Molecular FormulaC12H13F2N3OS
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C12H13F2N3OS/c13-9-6(12(16)19)3-4-7(10(9)14)17-5-1-2-8(17)11(15)18/h3-4,8H,1-2,5H2,(H2,15,18)(H2,16,19)
InChIKeyKARUJJKQHVCSTD-UHFFFAOYSA-N
XLogP1.05
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.05
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

2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 107934597
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935053
1-(4-amino-2-fluorophenyl)pyrrolidine-2-carboxamide
CID 43123585
1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide
CID 79513346
1-(2-carbamothioyl-5-methoxyphenyl)piperidine-2-carboxamide
CID 81306763
2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide
CID 107935188
2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 107934638
1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide
CID 81285997
(2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 170309100
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-bromo-3-fluorobenzenecarbothioamide
CID 107535460
2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 114017796
1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide
CID 55180077

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide (CID 107934486) is 1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide is NC(=O)C1CCCN1c1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide?
The InChIKey is KARUJJKQHVCSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3OS/c13-9-6(12(16)19)3-4-7(10(9)14)17-5-1-2-8(17)11(15)18/h3-4,8H,1-2,5H2,(H2,15,18)(H2,16,19).
What are the key properties of 1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide?
1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide has a molecular weight of 285.32 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 107934486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).