1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea

C21H24FN3OS — CID 4984746

IUPAC1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1ccccc1F)N1CCCC1
InChIInChI=1S/C21H24FN3OS/c22-19-11-5-4-10-18(19)16-25(15-17-8-2-1-3-9-17)21(27)23-14-20(26)24-12-6-7-13-24/h1-5,8-11H,6-7,12-16H2,(H,23,27)
InChIKeyKFNUFZMVHDFXFC-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.32
Rot. Bonds6

About 1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea

1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea (PubChem CID 4984746) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea
PubChem CID4984746
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Name1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1ccccc1F)N1CCCC1
InChIInChI=1S/C21H24FN3OS/c22-19-11-5-4-10-18(19)16-25(15-17-8-2-1-3-9-17)21(27)23-14-20(26)24-12-6-7-13-24/h1-5,8-11H,6-7,12-16H2,(H,23,27)
InChIKeyKFNUFZMVHDFXFC-UHFFFAOYSA-N
XLogP3.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.32
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

1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46371517
2-[(2-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 47006721
1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 110798668
1-(azepan-1-yl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 78791327
2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 92695641
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 113119116
1-(4-benzylpiperidin-1-yl)-2-[(2-fluorophenyl)methylamino]ethanone
CID 108997532
N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 108897499
2-bromo-6-fluoro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 115678936
2-(2-fluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 112991834
N-[(2-fluorophenyl)methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113139188
2-(3-phenylpropylamino)-1-pyrrolidin-1-ylethanone
CID 60672286

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea?
The IUPAC name of 1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea (CID 4984746) is 1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea?
The canonical SMILES for 1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea is O=C(CNC(=S)N(Cc1ccccc1)Cc1ccccc1F)N1CCCC1.
What is the InChIKey of 1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea?
The InChIKey is KFNUFZMVHDFXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS/c22-19-11-5-4-10-18(19)16-25(15-17-8-2-1-3-9-17)21(27)23-14-20(26)24-12-6-7-13-24/h1-5,8-11H,6-7,12-16H2,(H,23,27).
What are the key properties of 1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea?
1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea has a molecular weight of 385.51 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea is sourced from PubChem (CID 4984746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).