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

C14H18ClN3OS — CID 2349778

IUPAC1-(2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESO=C1CCCN1CCCNC(=S)Nc1ccccc1Cl
InChIInChI=1S/C14H18ClN3OS/c15-11-5-1-2-6-12(11)17-14(20)16-8-4-10-18-9-3-7-13(18)19/h1-2,5-6H,3-4,7-10H2,(H2,16,17,20)
InChIKeyOOWZMIYHHQCJBR-UHFFFAOYSA-N
MW311.84 g/mol
LogP2.64
Rot. Bonds5

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

1-(2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (PubChem CID 2349778) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
PubChem CID2349778
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name1-(2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESO=C1CCCN1CCCNC(=S)Nc1ccccc1Cl
InChIInChI=1S/C14H18ClN3OS/c15-11-5-1-2-6-12(11)17-14(20)16-8-4-10-18-9-3-7-13(18)19/h1-2,5-6H,3-4,7-10H2,(H2,16,17,20)
InChIKeyOOWZMIYHHQCJBR-UHFFFAOYSA-N
XLogP2.64
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
CID 935215
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide
CID 951014
N-[[3-chloro-2-(1-pyrrolidinyl)anilino]-sulfanylidenemethyl]butanamide
CID 2227708
1-(3-Chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2239323
N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide
CID 4967371
N-[2-(2-oxo-1-pyrrolidinyl)ethyl]-N'-phenylthiourea
CID 759774
1-[3-(2-Oxopyrrolidin-1-yl)propyl]-3-phenylthiourea
CID 1916854
1-(2-Chlorophenyl)pyrrolidin-2-one
CID 4140553
3-(2-Chlorophenyl)-1,1-diethylurea
CID 302973
1-(4-Fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2164631
1-(2,5-Dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 17284462
1-(2-Chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 24818619

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (CID 2349778) is 1-(2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is O=C1CCCN1CCCNC(=S)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The InChIKey is OOWZMIYHHQCJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c15-11-5-1-2-6-12(11)17-14(20)16-8-4-10-18-9-3-7-13(18)19/h1-2,5-6H,3-4,7-10H2,(H2,16,17,20).
What are the key properties of 1-(2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
1-(2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea has a molecular weight of 311.84 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is sourced from PubChem (CID 2349778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).