(3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide

C21H24FN3OS — CID 93149364

IUPAC(3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
SMILESCCNC(=S)N1C[C@H](C(=O)NCc2ccc(F)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H24FN3OS/c1-2-23-21(27)25-13-18(16-6-4-3-5-7-16)19(14-25)20(26)24-12-15-8-10-17(22)11-9-15/h3-11,18-19H,2,12-14H2,1H3,(H,23,27)(H,24,26)/t18-,19+/m1/s1
InChIKeyMSQMUBCBRAGNBO-MOPGFXCFSA-N
MW385.51 g/mol
LogP3.05
Rot. Bonds5

About (3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide

(3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide (PubChem CID 93149364) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is (3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
PubChem CID93149364
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Name(3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
SMILESCCNC(=S)N1C[C@H](C(=O)NCc2ccc(F)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H24FN3OS/c1-2-23-21(27)25-13-18(16-6-4-3-5-7-16)19(14-25)20(26)24-12-15-8-10-17(22)11-9-15/h3-11,18-19H,2,12-14H2,1H3,(H,23,27)(H,24,26)/t18-,19+/m1/s1
InChIKeyMSQMUBCBRAGNBO-MOPGFXCFSA-N
XLogP3.05
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-1-(cyclopropanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 93148511
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148505
(3R,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148499
1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 42680151
(3S,4S)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148791
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 93152479
1-N-ethyl-3-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 71956441
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150382
(3R,4R)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151893
1-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680244
(3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93151637
4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681441

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide (CID 93149364) is (3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide is CCNC(=S)N1C[C@H](C(=O)NCc2ccc(F)cc2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is MSQMUBCBRAGNBO-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H24FN3OS/c1-2-23-21(27)25-13-18(16-6-4-3-5-7-16)19(14-25)20(26)24-12-15-8-10-17(22)11-9-15/h3-11,18-19H,2,12-14H2,1H3,(H,23,27)(H,24,26)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide?
(3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 93149364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).