1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C19H20FN3OS — CID 100646658

IUPAC1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H20FN3OS/c1-13(14-4-6-15(20)7-5-14)21-19(25)22-16-8-10-17(11-9-16)23-12-2-3-18(23)24/h4-11,13H,2-3,12H2,1H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyWIPIPLOOJSCDKO-ZDUSSCGKSA-N
MW357.45 g/mol
LogP4.00
Rot. Bonds4

About 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100646658) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100646658
Molecular FormulaC19H20FN3OS
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC Name1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H20FN3OS/c1-13(14-4-6-15(20)7-5-14)21-19(25)22-16-8-10-17(11-9-16)23-12-2-3-18(23)24/h4-11,13H,2-3,12H2,1H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyWIPIPLOOJSCDKO-ZDUSSCGKSA-N
XLogP4.00
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715728
1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 133215393
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216249
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100654739
1-(4-fluorophenyl)-3-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea
CID 9097432
4-(2-oxopyrrolidin-1-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55657710
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 8716477
1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100717504
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100713116
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100757700

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100646658) is 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is C[C@H](NC(=S)Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is WIPIPLOOJSCDKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20FN3OS/c1-13(14-4-6-15(20)7-5-14)21-19(25)22-16-8-10-17(11-9-16)23-12-2-3-18(23)24/h4-11,13H,2-3,12H2,1H3,(H2,21,22,25)/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 357.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100646658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).