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

C20H23N3OS — CID 100583903

IUPAC1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2ccccc2)cc1N1CCCC1=O
InChIInChI=1S/C20H23N3OS/c1-15-9-10-17(14-18(15)23-13-5-8-19(23)24)22-20(25)21-12-11-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H2,21,22,25)
InChIKeyKSDKJLDFNSYQAK-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.65
Rot. Bonds5

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

1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea (PubChem CID 100583903) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
PubChem CID100583903
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2ccccc2)cc1N1CCCC1=O
InChIInChI=1S/C20H23N3OS/c1-15-9-10-17(14-18(15)23-13-5-8-19(23)24)22-20(25)21-12-11-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H2,21,22,25)
InChIKeyKSDKJLDFNSYQAK-UHFFFAOYSA-N
XLogP3.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.65
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-[3-(4-chlorophenyl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100673270
1-[2-(dimethylamino)ethyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100618543
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100741448
1-[(4-chlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100589394
1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100590009
1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100591682
[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 169357597
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756857
N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-(4-phenylphenyl)acetamide
CID 7686974
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100622499
1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100771605
1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 43076606

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea (CID 100583903) is 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea is Cc1ccc(NC(=S)NCCc2ccccc2)cc1N1CCCC1=O.
What is the InChIKey of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea?
The InChIKey is KSDKJLDFNSYQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-15-9-10-17(14-18(15)23-13-5-8-19(23)24)22-20(25)21-12-11-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H2,21,22,25).
What are the key properties of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea?
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea has a molecular weight of 353.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 100583903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).