1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide

C12H13F2N3OS — CID 81285997

IUPAC1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C12H13F2N3OS/c13-7-4-6(12(16)19)5-8(14)10(7)17-3-1-2-9(17)11(15)18/h4-5,9H,1-3H2,(H2,15,18)(H2,16,19)
InChIKeyCYMJRAJZWLUFIV-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.05
Rot. Bonds3

About 1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide

1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide (PubChem CID 81285997) has the molecular formula C12H13F2N3OS and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide
PubChem CID81285997
Molecular FormulaC12H13F2N3OS
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C12H13F2N3OS/c13-7-4-6(12(16)19)5-8(14)10(7)17-3-1-2-9(17)11(15)18/h4-5,9H,1-3H2,(H2,15,18)(H2,16,19)
InChIKeyCYMJRAJZWLUFIV-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

1-(4-amino-2,6-difluorophenyl)piperidine-2-carboxamide
CID 54985308
1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide
CID 107934486
1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidine-2-carboxamide
CID 103552483
1-[4-(aminomethyl)-3-fluorophenyl]pyrrolidine-2-carboxamide
CID 113295375
1-(4-fluoro-3-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 86258443
1-(4-amino-2-fluorophenyl)pyrrolidine-2-carboxamide
CID 43123585
3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 81286345
1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide
CID 55180077
1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide
CID 79513346
1-(4-amino-2,6-difluorophenyl)-N-methylpyrrolidine-2-carboxamide
CID 54986454
1-(2-carbamothioyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 55156459
(2S)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 70876168

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide (CID 81285997) is 1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide is NC(=O)C1CCCN1c1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide?
The InChIKey is CYMJRAJZWLUFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3OS/c13-7-4-6(12(16)19)5-8(14)10(7)17-3-1-2-9(17)11(15)18/h4-5,9H,1-3H2,(H2,15,18)(H2,16,19).
What are the key properties of 1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide?
1-(4-carbamothioyl-2,6-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-2,6-difluorophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 81285997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).