3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide

C19H26FN3OS — CID 42827107

IUPAC3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide
SMILESCC(C)NC(=S)N1CC(C(=O)N2CCCC2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C19H26FN3OS/c1-13(2)21-19(25)23-11-16(14-5-7-15(20)8-6-14)17(12-23)18(24)22-9-3-4-10-22/h5-8,13,16-17H,3-4,9-12H2,1-2H3,(H,21,25)
InChIKeyLZJSIVRAWOTUEU-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.75
Rot. Bonds3

About 3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide

3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide (PubChem CID 42827107) has the molecular formula C19H26FN3OS and a molecular weight of 363.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide
PubChem CID42827107
Molecular FormulaC19H26FN3OS
Molecular Weight363.50 g/mol
Exact Mass363.18
IUPAC Name3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide
SMILESCC(C)NC(=S)N1CC(C(=O)N2CCCC2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C19H26FN3OS/c1-13(2)21-19(25)23-11-16(14-5-7-15(20)8-6-14)17(12-23)18(24)22-9-3-4-10-22/h5-8,13,16-17H,3-4,9-12H2,1-2H3,(H,21,25)
InChIKeyLZJSIVRAWOTUEU-UHFFFAOYSA-N
XLogP2.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93151637
[(3S,4R)-1-(4-fluorobenzoyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93151591
1-(4-fluorobenzoyl)-4-(4-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680933
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150382
(3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152955
4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681452
4-(4-fluorophenyl)-1-(furan-2-carbonyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680934
(3R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125132949
4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681441
1-(3-chlorobenzoyl)-4-(4-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42827096
(1-benzoyl-4-phenylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 42680169
(3R,4S)-1-(ethylcarbamothioyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 93149364

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide?
The IUPAC name of 3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide (CID 42827107) is 3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide is CC(C)NC(=S)N1CC(C(=O)N2CCCC2)C(c2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide?
The InChIKey is LZJSIVRAWOTUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3OS/c1-13(2)21-19(25)23-11-16(14-5-7-15(20)8-6-14)17(12-23)18(24)22-9-3-4-10-22/h5-8,13,16-17H,3-4,9-12H2,1-2H3,(H,21,25).
What are the key properties of 3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide?
3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide has a molecular weight of 363.50 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 42827107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).