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

C12H15N3OS — CID 169357597

IUPAC[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1ccc(NC(N)=S)cc1N1CCCC1=O
InChIInChI=1S/C12H15N3OS/c1-8-4-5-9(14-12(13)17)7-10(8)15-6-2-3-11(15)16/h4-5,7H,2-3,6H2,1H3,(H3,13,14,17)
InChIKeyLSHLDAPWEIUPMJ-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.78
Rot. Bonds2

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

[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 169357597) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is [4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID169357597
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1ccc(NC(N)=S)cc1N1CCCC1=O
InChIInChI=1S/C12H15N3OS/c1-8-4-5-9(14-12(13)17)7-10(8)15-6-2-3-11(15)16/h4-5,7H,2-3,6H2,1H3,(H3,13,14,17)
InChIKeyLSHLDAPWEIUPMJ-UHFFFAOYSA-N
XLogP1.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.78
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

2,2-dimethyl-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]propanamide
CID 7687770
1-[2-(dimethylamino)ethyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100618543
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
CID 100583903
N-(3,4-dimethylphenyl)-N'-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 30680052
1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100591682
1-[(4-chlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100589394
N-(3-fluorophenyl)-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679517
1-[3-(4-chlorophenyl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100673270
N'-(3-fluoro-4-methylphenyl)-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 30680066
N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]furan-2-carboxamide
CID 7686997
1-[1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 133218221
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667015

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of [4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 169357597) is [4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for [4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for [4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is Cc1ccc(NC(N)=S)cc1N1CCCC1=O.
What is the InChIKey of [4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is LSHLDAPWEIUPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8-4-5-9(14-12(13)17)7-10(8)15-6-2-3-11(15)16/h4-5,7H,2-3,6H2,1H3,(H3,13,14,17).
What are the key properties of [4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 249.34 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 169357597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).