(2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide

C14H19N3OS — CID 8680102

IUPAC(2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
SMILESCCc1ccc(NC(=S)N2CCC[C@@H]2C(N)=O)cc1
InChIInChI=1S/C14H19N3OS/c1-2-10-5-7-11(8-6-10)16-14(19)17-9-3-4-12(17)13(15)18/h5-8,12H,2-4,9H2,1H3,(H2,15,18)(H,16,19)/t12-/m1/s1
InChIKeyIXSATXHUJYHARW-GFCCVEGCSA-N
MW277.39 g/mol
LogP1.90
Rot. Bonds3

About (2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide

(2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide (PubChem CID 8680102) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is (2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
PubChem CID8680102
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name(2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
SMILESCCc1ccc(NC(=S)N2CCC[C@@H]2C(N)=O)cc1
InChIInChI=1S/C14H19N3OS/c1-2-10-5-7-11(8-6-10)16-14(19)17-9-3-4-12(17)13(15)18/h5-8,12H,2-4,9H2,1H3,(H2,15,18)(H,16,19)/t12-/m1/s1
InChIKeyIXSATXHUJYHARW-GFCCVEGCSA-N
XLogP1.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240
(2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 8680082
(2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide
CID 8628848
(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 9235389
1-(4-acetamidobenzoyl)pyrrolidine-2-carboxamide
CID 110473581
(2R)-1-N-(4-methylsulfonylphenyl)pyrrolidine-1,2-dicarboxamide
CID 118772011
(2S)-1-benzoyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 92668243
N-(4-ethylphenyl)azocane-1-carbothioamide
CID 2545029
(2R)-1-(butylcarbamothioyl)pyrrolidine-2-carboxamide
CID 94171194
1-N-(4-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 110473498
(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628911
1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 63591025

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide (CID 8680102) is (2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide is CCc1ccc(NC(=S)N2CCC[C@@H]2C(N)=O)cc1.
What is the InChIKey of (2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide?
The InChIKey is IXSATXHUJYHARW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-2-10-5-7-11(8-6-10)16-14(19)17-9-3-4-12(17)13(15)18/h5-8,12H,2-4,9H2,1H3,(H2,15,18)(H,16,19)/t12-/m1/s1.
What are the key properties of (2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide?
(2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide has a molecular weight of 277.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 8680102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).