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

C13H17N3OS — CID 8716477

IUPAC1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C13H17N3OS/c1-2-14-13(18)15-10-5-7-11(8-6-10)16-9-3-4-12(16)17/h5-8H,2-4,9H2,1H3,(H2,14,15,18)
InChIKeyBSTMZKXEMSJLAH-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.12
Rot. Bonds3

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

1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 8716477) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID8716477
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C13H17N3OS/c1-2-14-13(18)15-10-5-7-11(8-6-10)16-9-3-4-12(16)17/h5-8H,2-4,9H2,1H3,(H2,14,15,18)
InChIKeyBSTMZKXEMSJLAH-UHFFFAOYSA-N
XLogP2.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.12
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-propylthiourea
CID 8716486
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758057
1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100749288
N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686436
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748204
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100749616
1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100637696
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100757700
3-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 18072161
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100750010
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100654739
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100646658

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 8716477) is 1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is CCNC(=S)Nc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is BSTMZKXEMSJLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-14-13(18)15-10-5-7-11(8-6-10)16-9-3-4-12(16)17/h5-8H,2-4,9H2,1H3,(H2,14,15,18).
What are the key properties of 1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 263.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 8716477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).