1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea

C19H19FN4O2S — CID 9469288

IUPAC1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea
SMILESCc1ccc(N2C[C@@H](C(=O)NNC(=S)Nc3ccc(F)cc3)CC2=O)cc1
InChIInChI=1S/C19H19FN4O2S/c1-12-2-8-16(9-3-12)24-11-13(10-17(24)25)18(26)22-23-19(27)21-15-6-4-14(20)5-7-15/h2-9,13H,10-11H2,1H3,(H,22,26)(H2,21,23,27)/t13-/m0/s1
InChIKeyIMGONHSPVTYEKY-ZDUSSCGKSA-N
MW386.45 g/mol
LogP2.50
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea

1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea (PubChem CID 9469288) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea
PubChem CID9469288
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea
SMILESCc1ccc(N2C[C@@H](C(=O)NNC(=S)Nc3ccc(F)cc3)CC2=O)cc1
InChIInChI=1S/C19H19FN4O2S/c1-12-2-8-16(9-3-12)24-11-13(10-17(24)25)18(26)22-23-19(27)21-15-6-4-14(20)5-7-15/h2-9,13H,10-11H2,1H3,(H,22,26)(H2,21,23,27)/t13-/m0/s1
InChIKeyIMGONHSPVTYEKY-ZDUSSCGKSA-N
XLogP2.50
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea
CID 8942444
N'-(4-fluorobenzoyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 24686411
(3S)-1-(4-bromophenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1109935
N-(4-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113190069
[2-(4-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3879939
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7501170
(3S)-N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 680186
(3R)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126159471
(3S)-1-(4-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 686846
(3R)-N-(3-fluoro-4-methylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124528944
N-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2883840
(3R)-N-(4-methylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 40977067

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea (CID 9469288) is 1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea is Cc1ccc(N2C[C@@H](C(=O)NNC(=S)Nc3ccc(F)cc3)CC2=O)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea?
The InChIKey is IMGONHSPVTYEKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-12-2-8-16(9-3-12)24-11-13(10-17(24)25)18(26)22-23-19(27)21-15-6-4-14(20)5-7-15/h2-9,13H,10-11H2,1H3,(H,22,26)(H2,21,23,27)/t13-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea?
1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea has a molecular weight of 386.45 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea is sourced from PubChem (CID 9469288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).