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

C17H16ClN3OS — CID 92541809

IUPAC1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1c1cccc(NC(=S)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClN3OS/c18-12-6-8-13(9-7-12)19-17(23)20-14-3-1-4-15(11-14)21-10-2-5-16(21)22/h1,3-4,6-9,11H,2,5,10H2,(H2,19,20,23)
InChIKeyWCPSGCVRMWAYRA-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.28
Rot. Bonds3

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

1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 92541809) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID92541809
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1c1cccc(NC(=S)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClN3OS/c18-12-6-8-13(9-7-12)19-17(23)20-14-3-1-4-15(11-14)21-10-2-5-16(21)22/h1,3-4,6-9,11H,2,5,10H2,(H2,19,20,23)
InChIKeyWCPSGCVRMWAYRA-UHFFFAOYSA-N
XLogP4.28
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.28
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-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 7686904
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758110
1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100763457
N-(4-methylphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679439
1-(4-chlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]cyclopentane-1-carboxamide
CID 39639078
N'-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(4-propan-2-ylphenyl)oxamide
CID 44901688
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea
CID 92541830
2-(2,5-dichlorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 42238824
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-phenylpropyl]thiourea
CID 100649896
2-methyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 7686856
4-chloro-N-[3-(2-oxopiperidin-1-yl)phenyl]benzenesulfonamide
CID 7636285
1-[1-[2-(2-chlorophenyl)ethyl]cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100771716

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 92541809) is 1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is O=C1CCCN1c1cccc(NC(=S)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is WCPSGCVRMWAYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c18-12-6-8-13(9-7-12)19-17(23)20-14-3-1-4-15(11-14)21-10-2-5-16(21)22/h1,3-4,6-9,11H,2,5,10H2,(H2,19,20,23).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 345.86 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 92541809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).