1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C21H25N3OS — CID 133215393

IUPAC1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2ccc(N3CCCC3=O)cc2)c(C)c1
InChIInChI=1S/C21H25N3OS/c1-14-6-11-19(15(2)13-14)16(3)22-21(26)23-17-7-9-18(10-8-17)24-12-4-5-20(24)25/h6-11,13,16H,4-5,12H2,1-3H3,(H2,22,23,26)
InChIKeySNAYVUCIXLAFCD-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.48
Rot. Bonds4

About 1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 133215393) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID133215393
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2ccc(N3CCCC3=O)cc2)c(C)c1
InChIInChI=1S/C21H25N3OS/c1-14-6-11-19(15(2)13-14)16(3)22-21(26)23-17-7-9-18(10-8-17)24-12-4-5-20(24)25/h6-11,13,16H,4-5,12H2,1-3H3,(H2,22,23,26)
InChIKeySNAYVUCIXLAFCD-UHFFFAOYSA-N
XLogP4.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.48
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-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100747696
1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100670865
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100646658
1-[1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 133218221
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100747067
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715728
N-[1-(2,4-dimethylphenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 132651775
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100654739
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 26371784
1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 8716477
1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea
CID 133215413
(2R)-N-(2,5-dimethylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 25376489

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 133215393) is 1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is Cc1ccc(C(C)NC(=S)Nc2ccc(N3CCCC3=O)cc2)c(C)c1.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is SNAYVUCIXLAFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-14-6-11-19(15(2)13-14)16(3)22-21(26)23-17-7-9-18(10-8-17)24-12-4-5-20(24)25/h6-11,13,16H,4-5,12H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 367.52 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 133215393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).