1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide

C14H17F2N3OS — CID 106318501

IUPAC1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2c(F)cc(C(N)=S)cc2F)C1
InChIInChI=1S/C14H17F2N3OS/c1-14(13(20)18-2)3-4-19(7-14)11-9(15)5-8(12(17)21)6-10(11)16/h5-6H,3-4,7H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeySEDUQDJEVIKOCG-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.56
Rot. Bonds3

About 1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide

1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106318501) has the molecular formula C14H17F2N3OS and a molecular weight of 313.37 g/mol. Its IUPAC name is 1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106318501
Molecular FormulaC14H17F2N3OS
Molecular Weight313.37 g/mol
Exact Mass313.11
IUPAC Name1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2c(F)cc(C(N)=S)cc2F)C1
InChIInChI=1S/C14H17F2N3OS/c1-14(13(20)18-2)3-4-19(7-14)11-9(15)5-8(12(17)21)6-10(11)16/h5-6H,3-4,7H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeySEDUQDJEVIKOCG-UHFFFAOYSA-N
XLogP1.56
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.56
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-cyano-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150508
1-(6-amino-2,3-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317572
1-(4-carbamothioyl-6-methyl-2-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318515
1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318487
1-(4-amino-5-carbamoyl-2-fluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321402
1-(2-carbamothioyl-4-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318502
3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 81286661
1-(3-carbamothioyl-4-methyl-2-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318499
1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317750
3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid
CID 103356443
1-[2-(3,4-difluorophenyl)-2-oxoethyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319121
1-(2-fluoro-4-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321026

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide (CID 106318501) is 1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)C1(C)CCN(c2c(F)cc(C(N)=S)cc2F)C1.
What is the InChIKey of 1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is SEDUQDJEVIKOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3OS/c1-14(13(20)18-2)3-4-19(7-14)11-9(15)5-8(12(17)21)6-10(11)16/h5-6H,3-4,7H2,1-2H3,(H2,17,21)(H,18,20).
What are the key properties of 1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 313.37 g/mol, XLogP of 1.56, 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)-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106318501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).