1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea

C21H21N3S — CID 23962874

IUPAC1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea
SMILESCc1ccc(NC(=S)NN(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C21H21N3S/c1-16-13-14-20(17(2)15-16)22-21(25)23-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,1-2H3,(H2,22,23,25)
InChIKeyCDIHJFMCNLAVLD-UHFFFAOYSA-N
MW347.49 g/mol
LogP5.34
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea

1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea (PubChem CID 23962874) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea
PubChem CID23962874
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC Name1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea
SMILESCc1ccc(NC(=S)NN(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C21H21N3S/c1-16-13-14-20(17(2)15-16)22-21(25)23-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,1-2H3,(H2,22,23,25)
InChIKeyCDIHJFMCNLAVLD-UHFFFAOYSA-N
XLogP5.34
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.49
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,4-dimethylphenyl)-3-(N-phenylanilino)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-(2,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 92766117
1-(2,4-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3666983
1-tert-butyl-3-(2,4-dimethylphenyl)thiourea
CID 2797643
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 799681
N,N'-bis(2,4-dimethylphenyl)oxamide
CID 3416969
1-(2,4-dimethylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 899237
1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371958
1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea
CID 4561308
1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217057
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100744632
3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea
CID 19693310
1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 94494107

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea (CID 23962874) is 1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea is Cc1ccc(NC(=S)NN(c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea?
The InChIKey is CDIHJFMCNLAVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S/c1-16-13-14-20(17(2)15-16)22-21(25)23-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,1-2H3,(H2,22,23,25).
What are the key properties of 1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea?
1-(2,4-dimethylphenyl)-3-(N-phenylanilino)thiourea has a molecular weight of 347.49 g/mol, XLogP of 5.34, 4 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-(N-phenylanilino)thiourea is sourced from PubChem (CID 23962874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).