1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

C15H20ClN3O2S — CID 2211279

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCCCN1CCCC1=O
InChIInChI=1S/C15H20ClN3O2S/c1-21-13-6-5-11(16)10-12(13)18-15(22)17-7-3-9-19-8-2-4-14(19)20/h5-6,10H,2-4,7-9H2,1H3,(H2,17,18,22)
InChIKeyUESHEZFRPIWCQK-UHFFFAOYSA-N
MW341.86 g/mol
LogP2.65
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (PubChem CID 2211279) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
PubChem CID2211279
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCCCN1CCCC1=O
InChIInChI=1S/C15H20ClN3O2S/c1-21-13-6-5-11(16)10-12(13)18-15(22)17-7-3-9-19-8-2-4-14(19)20/h5-6,10H,2-4,7-9H2,1H3,(H2,17,18,22)
InChIKeyUESHEZFRPIWCQK-UHFFFAOYSA-N
XLogP2.65
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 3249557
N'-(3-chloro-4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 44902400
1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757829
methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
CID 3381039
2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111835163
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108891289
1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2373826
2-(4-chloro-2-methylphenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 42992476
1-[(3,4-dichlorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 74227780
1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
CID 8727937
1-(2,6-diethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 4998012
1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970439

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (CID 2211279) is 1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is COc1ccc(Cl)cc1NC(=S)NCCCN1CCCC1=O.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The InChIKey is UESHEZFRPIWCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-21-13-6-5-11(16)10-12(13)18-15(22)17-7-3-9-19-8-2-4-14(19)20/h5-6,10H,2-4,7-9H2,1H3,(H2,17,18,22).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea has a molecular weight of 341.86 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is sourced from PubChem (CID 2211279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).