1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea

C21H25N3O2S — CID 35780237

IUPAC1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
SMILESCc1ccc(C(=O)CCC(=O)NNC(=S)Nc2cccc(C)c2C)cc1C
InChIInChI=1S/C21H25N3O2S/c1-13-8-9-17(12-15(13)3)19(25)10-11-20(26)23-24-21(27)22-18-7-5-6-14(2)16(18)4/h5-9,12H,10-11H2,1-4H3,(H,23,26)(H2,22,24,27)
InChIKeyQRKPVHRXAMCWJR-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.90
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea

1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea (PubChem CID 35780237) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
PubChem CID35780237
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
SMILESCc1ccc(C(=O)CCC(=O)NNC(=S)Nc2cccc(C)c2C)cc1C
InChIInChI=1S/C21H25N3O2S/c1-13-8-9-17(12-15(13)3)19(25)10-11-20(26)23-24-21(27)22-18-7-5-6-14(2)16(18)4/h5-9,12H,10-11H2,1-4H3,(H,23,26)(H2,22,24,27)
InChIKeyQRKPVHRXAMCWJR-UHFFFAOYSA-N
XLogP3.90
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 9376944
1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea
CID 30871598
1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea
CID 7923396
1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea
CID 2206307
1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 35780197
1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 40632106
1-(2,3-dimethylphenyl)-3-[[2-(2-methoxyanilino)acetyl]amino]thiourea
CID 8617902
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873617
N'-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]cyclopropanecarbohydrazide
CID 34262952
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891
N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide
CID 55406874

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea (CID 35780237) is 1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea is Cc1ccc(C(=O)CCC(=O)NNC(=S)Nc2cccc(C)c2C)cc1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
The InChIKey is QRKPVHRXAMCWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-13-8-9-17(12-15(13)3)19(25)10-11-20(26)23-24-21(27)22-18-7-5-6-14(2)16(18)4/h5-9,12H,10-11H2,1-4H3,(H,23,26)(H2,22,24,27).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea has a molecular weight of 383.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea is sourced from PubChem (CID 35780237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).