1-benzyl-3-(2,4,6-trichloroanilino)thiourea

C14H12Cl3N3S — CID 4301830

IUPAC1-benzyl-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NCc1ccccc1)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H12Cl3N3S/c15-10-6-11(16)13(12(17)7-10)19-20-14(21)18-8-9-4-2-1-3-5-9/h1-7,19H,8H2,(H2,18,20,21)
InChIKeyZWWIEJDULSJDMY-UHFFFAOYSA-N
MW360.70 g/mol
LogP4.64
Rot. Bonds4

About 1-benzyl-3-(2,4,6-trichloroanilino)thiourea

1-benzyl-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 4301830) has the molecular formula C14H12Cl3N3S and a molecular weight of 360.70 g/mol. Its IUPAC name is 1-benzyl-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,4,6-trichloroanilino)thiourea
PubChem CID4301830
Molecular FormulaC14H12Cl3N3S
Molecular Weight360.70 g/mol
Exact Mass358.98
IUPAC Name1-benzyl-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NCc1ccccc1)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H12Cl3N3S/c15-10-6-11(16)13(12(17)7-10)19-20-14(21)18-8-9-4-2-1-3-5-9/h1-7,19H,8H2,(H2,18,20,21)
InChIKeyZWWIEJDULSJDMY-UHFFFAOYSA-N
XLogP4.64
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.70
LogP ≤ 54.64
H-Bond Donors ≤ 53
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-benzyl-3-(2,4,6-trichloroanilino)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

3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
CID 3006070
1-Butyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350012
1-(2-Chloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006068
3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione
CID 3654289
1-[(2,4-dichlorophenyl)amino]-5-(2,4-difluorophenyl)-1,3-dihydro-4-methyl-2H-imidazole-2-thione
CID 86725470
1-[(2,4-difluorophenyl)amino]-5-(2,4-dichlorophenyl)-1,3-dihydro-2H-imidazole-2-thione
CID 86725471
1-Benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea
CID 2454899
1-(4-Chloroanilino)-3-[(4-fluorophenyl)methyl]thiourea
CID 8444043
1-(2-Chloroanilino)-3-[(4-fluorophenyl)methyl]thiourea
CID 8444930
1-Benzyl-3-(2,6-dichlorophenyl)thiourea
CID 765095
N-(4-chlorophenyl)-N'-(2-phenylethyl)hydrazine-1,2-dicarbothioamide
CID 2208984
1-Cyclohexyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350004

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-benzyl-3-(2,4,6-trichloroanilino)thiourea (CID 4301830) is 1-benzyl-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-benzyl-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-benzyl-3-(2,4,6-trichloroanilino)thiourea is S=C(NCc1ccccc1)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-benzyl-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is ZWWIEJDULSJDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3N3S/c15-10-6-11(16)13(12(17)7-10)19-20-14(21)18-8-9-4-2-1-3-5-9/h1-7,19H,8H2,(H2,18,20,21).
What are the key properties of 1-benzyl-3-(2,4,6-trichloroanilino)thiourea?
1-benzyl-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 360.70 g/mol, XLogP of 4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 4301830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).