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

C20H21FN4O2S — CID 8942444

IUPAC1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea
SMILESCc1ccc(N2C[C@@H](C(=O)NNC(=S)NCc3ccc(F)cc3)CC2=O)cc1
InChIInChI=1S/C20H21FN4O2S/c1-13-2-8-17(9-3-13)25-12-15(10-18(25)26)19(27)23-24-20(28)22-11-14-4-6-16(21)7-5-14/h2-9,15H,10-12H2,1H3,(H,23,27)(H2,22,24,28)/t15-/m0/s1
InChIKeyMWUKRYZQXVWIGP-HNNXBMFYSA-N
MW400.48 g/mol
LogP2.18
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea (PubChem CID 8942444) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea
PubChem CID8942444
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea
SMILESCc1ccc(N2C[C@@H](C(=O)NNC(=S)NCc3ccc(F)cc3)CC2=O)cc1
InChIInChI=1S/C20H21FN4O2S/c1-13-2-8-17(9-3-13)25-12-15(10-18(25)26)19(27)23-24-20(28)22-11-14-4-6-16(21)7-5-14/h2-9,15H,10-12H2,1H3,(H,23,27)(H2,22,24,28)/t15-/m0/s1
InChIKeyMWUKRYZQXVWIGP-HNNXBMFYSA-N
XLogP2.18
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.18
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)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea
CID 9469288
N'-(4-fluorobenzoyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 24686411
N-[(4-fluorophenyl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42881995
1-(4-methylphenyl)-5-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 43013798
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109483
1-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 18157395
1-(4-fluorophenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 6458569
1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2955372
(3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 40976973
N'-(2-fluorobenzoyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51145340
1-(3,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113191135
(3S)-1-(4-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 686846

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea (CID 8942444) is 1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea is Cc1ccc(N2C[C@@H](C(=O)NNC(=S)NCc3ccc(F)cc3)CC2=O)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea?
The InChIKey is MWUKRYZQXVWIGP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-13-2-8-17(9-3-13)25-12-15(10-18(25)26)19(27)23-24-20(28)22-11-14-4-6-16(21)7-5-14/h2-9,15H,10-12H2,1H3,(H,23,27)(H2,22,24,28)/t15-/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea has a molecular weight of 400.48 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea is sourced from PubChem (CID 8942444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).