1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

C16H23N3OS — CID 2373826

IUPAC1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESCc1cccc(C)c1NC(=S)NCCCN1CCCC1=O
InChIInChI=1S/C16H23N3OS/c1-12-6-3-7-13(2)15(12)18-16(21)17-9-5-11-19-10-4-8-14(19)20/h3,6-7H,4-5,8-11H2,1-2H3,(H2,17,18,21)
InChIKeyCYMBSIAOCBGUTO-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.60
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (PubChem CID 2373826) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
PubChem CID2373826
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESCc1cccc(C)c1NC(=S)NCCCN1CCCC1=O
InChIInChI=1S/C16H23N3OS/c1-12-6-3-7-13(2)15(12)18-16(21)17-9-5-11-19-10-4-8-14(19)20/h3,6-7H,4-5,8-11H2,1-2H3,(H2,17,18,21)
InChIKeyCYMBSIAOCBGUTO-UHFFFAOYSA-N
XLogP2.60
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.60
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

1-(2,6-diethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 4998012
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2415655
1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
CID 8658879
1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 3249557
1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
CID 8727937
1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2211279
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757800
1-(furan-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2211945
2-methyl-N-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]benzamide
CID 46522177
1-[(3,4-dichlorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 74227780
1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757829

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (CID 2373826) is 1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is Cc1cccc(C)c1NC(=S)NCCCN1CCCC1=O.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The InChIKey is CYMBSIAOCBGUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-12-6-3-7-13(2)15(12)18-16(21)17-9-5-11-19-10-4-8-14(19)20/h3,6-7H,4-5,8-11H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea has a molecular weight of 305.45 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is sourced from PubChem (CID 2373826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).