1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C21H25N3O2S — CID 100653135

IUPAC1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCC[C@H](NC(=S)Nc1cccc(N2CCCC2=O)c1)c1ccc(OC)cc1
InChIInChI=1S/C21H25N3O2S/c1-3-19(15-9-11-18(26-2)12-10-15)23-21(27)22-16-6-4-7-17(14-16)24-13-5-8-20(24)25/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H2,22,23,27)/t19-/m0/s1
InChIKeyPIEVNHWRGWWSCP-IBGZPJMESA-N
MW383.52 g/mol
LogP4.26
Rot. Bonds6

About 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100653135) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100653135
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCC[C@H](NC(=S)Nc1cccc(N2CCCC2=O)c1)c1ccc(OC)cc1
InChIInChI=1S/C21H25N3O2S/c1-3-19(15-9-11-18(26-2)12-10-15)23-21(27)22-16-6-4-7-17(14-16)24-13-5-8-20(24)25/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H2,22,23,27)/t19-/m0/s1
InChIKeyPIEVNHWRGWWSCP-IBGZPJMESA-N
XLogP4.26
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-phenylpropyl]thiourea
CID 100649896
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100580583
N-[(1S)-1-(4-methoxyphenyl)propyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 51577737
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216249
1-[1-(4-methoxyphenyl)cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100771647
1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100657273
1-(3-ethoxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652655
2-(4-methoxyphenoxy)-N-[3-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 7687689
N-[1-(4-methoxyphenyl)propyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 24547712
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 100683608
1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100717504
1-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopiperidin-1-yl)phenyl]urea
CID 34700461

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100653135) is 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is CC[C@H](NC(=S)Nc1cccc(N2CCCC2=O)c1)c1ccc(OC)cc1.
What is the InChIKey of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is PIEVNHWRGWWSCP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-3-19(15-9-11-18(26-2)12-10-15)23-21(27)22-16-6-4-7-17(14-16)24-13-5-8-20(24)25/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H2,22,23,27)/t19-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 383.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100653135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).