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

C21H25N3OS — CID 100710403

IUPAC1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(CN3CCCC3=O)cc2)c(C)c1
InChIInChI=1S/C21H25N3OS/c1-15-5-10-19(16(2)12-15)23-21(26)22-13-17-6-8-18(9-7-17)14-24-11-3-4-20(24)25/h5-10,12H,3-4,11,13-14H2,1-2H3,(H2,22,23,26)
InChIKeyKVKNYEYKKMHUEC-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.91
Rot. Bonds5

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

1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea (PubChem CID 100710403) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
PubChem CID100710403
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(CN3CCCC3=O)cc2)c(C)c1
InChIInChI=1S/C21H25N3OS/c1-15-5-10-19(16(2)12-15)23-21(26)22-13-17-6-8-18(9-7-17)14-24-11-3-4-20(24)25/h5-10,12H,3-4,11,13-14H2,1-2H3,(H2,22,23,26)
InChIKeyKVKNYEYKKMHUEC-UHFFFAOYSA-N
XLogP3.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.91
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-(4-bromo-3-methylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100710673
2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111245312
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30218577
3,4-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 96545359
1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 112824889
N-[(4-methylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9325430
2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110917873
1-[(3-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38387385
1-[(4-chlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100589394
4-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide
CID 53278552
1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 3249557
1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711576

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea (CID 100710403) is 1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea is Cc1ccc(NC(=S)NCc2ccc(CN3CCCC3=O)cc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The InChIKey is KVKNYEYKKMHUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15-5-10-19(16(2)12-15)23-21(26)22-13-17-6-8-18(9-7-17)14-24-11-3-4-20(24)25/h5-10,12H,3-4,11,13-14H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea has a molecular weight of 367.52 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea is sourced from PubChem (CID 100710403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).