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

C13H9Cl4N3S — CID 3394563

IUPAC1-(4-chlorophenyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NNc1c(Cl)cc(Cl)cc1Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H9Cl4N3S/c14-7-1-3-9(4-2-7)18-13(21)20-19-12-10(16)5-8(15)6-11(12)17/h1-6,19H,(H2,18,20,21)
InChIKeyHMLYRXRNLHATSL-UHFFFAOYSA-N
MW381.12 g/mol
LogP5.61
Rot. Bonds3

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

1-(4-chlorophenyl)-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 3394563) has the molecular formula C13H9Cl4N3S and a molecular weight of 381.12 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,4,6-trichloroanilino)thiourea
PubChem CID3394563
Molecular FormulaC13H9Cl4N3S
Molecular Weight381.12 g/mol
Exact Mass378.93
IUPAC Name1-(4-chlorophenyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NNc1c(Cl)cc(Cl)cc1Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H9Cl4N3S/c14-7-1-3-9(4-2-7)18-13(21)20-19-12-10(16)5-8(15)6-11(12)17/h1-6,19H,(H2,18,20,21)
InChIKeyHMLYRXRNLHATSL-UHFFFAOYSA-N
XLogP5.61
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.12
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,4,6-trichloroanilino)thiourea (CID 3394563) is 1-(4-chlorophenyl)-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,4,6-trichloroanilino)thiourea is S=C(NNc1c(Cl)cc(Cl)cc1Cl)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is HMLYRXRNLHATSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl4N3S/c14-7-1-3-9(4-2-7)18-13(21)20-19-12-10(16)5-8(15)6-11(12)17/h1-6,19H,(H2,18,20,21).
What are the key properties of 1-(4-chlorophenyl)-3-(2,4,6-trichloroanilino)thiourea?
1-(4-chlorophenyl)-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 381.12 g/mol, XLogP of 5.61, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 3394563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).