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

C15H14Cl3N3S — CID 7942424

IUPAC1-(2-phenylethyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NCCc1ccccc1)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl3N3S/c16-11-8-12(17)14(13(18)9-11)20-21-15(22)19-7-6-10-4-2-1-3-5-10/h1-5,8-9,20H,6-7H2,(H2,19,21,22)
InChIKeyVMLHEYJMDOJVQF-UHFFFAOYSA-N
MW374.72 g/mol
LogP4.68
Rot. Bonds5

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

1-(2-phenylethyl)-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 7942424) has the molecular formula C15H14Cl3N3S and a molecular weight of 374.72 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-(2,4,6-trichloroanilino)thiourea
PubChem CID7942424
Molecular FormulaC15H14Cl3N3S
Molecular Weight374.72 g/mol
Exact Mass373.00
IUPAC Name1-(2-phenylethyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NCCc1ccccc1)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl3N3S/c16-11-8-12(17)14(13(18)9-11)20-21-15(22)19-7-6-10-4-2-1-3-5-10/h1-5,8-9,20H,6-7H2,(H2,19,21,22)
InChIKeyVMLHEYJMDOJVQF-UHFFFAOYSA-N
XLogP4.68
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.72
LogP ≤ 54.68
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'}

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Related Compounds

N-(2,6-dichlorophenyl)-N'-phenethylthiourea
CID 2826665
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
N-(2,4-dichlorophenyl)-N'-(2-phenylethyl)thiourea
CID 886750
1-(2-Chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione
CID 44286214
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-(4-Chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione
CID 134925678
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-(2,4,6-trichloroanilino)thiourea (CID 7942424) is 1-(2-phenylethyl)-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-(2,4,6-trichloroanilino)thiourea is S=C(NCCc1ccccc1)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-(2-phenylethyl)-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is VMLHEYJMDOJVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N3S/c16-11-8-12(17)14(13(18)9-11)20-21-15(22)19-7-6-10-4-2-1-3-5-10/h1-5,8-9,20H,6-7H2,(H2,19,21,22).
What are the key properties of 1-(2-phenylethyl)-3-(2,4,6-trichloroanilino)thiourea?
1-(2-phenylethyl)-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 374.72 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 7942424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).