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

C13H16Cl3N3S — CID 2350004

IUPAC1-cyclohexyl-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NNc1c(Cl)cc(Cl)cc1Cl)NC1CCCCC1
InChIInChI=1S/C13H16Cl3N3S/c14-8-6-10(15)12(11(16)7-8)18-19-13(20)17-9-4-2-1-3-5-9/h6-7,9,18H,1-5H2,(H2,17,19,20)
InChIKeySEZZNKBEHSTDIE-UHFFFAOYSA-N
MW352.72 g/mol
LogP4.77
Rot. Bonds3

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

1-cyclohexyl-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 2350004) has the molecular formula C13H16Cl3N3S and a molecular weight of 352.72 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(2,4,6-trichloroanilino)thiourea
PubChem CID2350004
Molecular FormulaC13H16Cl3N3S
Molecular Weight352.72 g/mol
Exact Mass351.01
IUPAC Name1-cyclohexyl-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NNc1c(Cl)cc(Cl)cc1Cl)NC1CCCCC1
InChIInChI=1S/C13H16Cl3N3S/c14-8-6-10(15)12(11(16)7-8)18-19-13(20)17-9-4-2-1-3-5-9/h6-7,9,18H,1-5H2,(H2,17,19,20)
InChIKeySEZZNKBEHSTDIE-UHFFFAOYSA-N
XLogP4.77
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.72
LogP ≤ 54.77
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

1-Butyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350012
1-(3-Chloroanilino)-3-cyclohexylthiourea
CID 2422676
1-(2-Chloroanilino)-3-prop-2-enylthiourea
CID 2404049
1-(4-Chlorophenyl)-4-methylthiosemicarbazide
CID 3031798
[(4-Fluorophenyl)amino][2-(2,4,6-trichlorophenyl)hydrazino]methane-1-thione
CID 3607709
1-(2-Methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 2380779
(Methylamino)[2-(2,4,6-trichlorophenyl)hydrazino]methane-1-thione
CID 2432235
1-Propan-2-yl-3-(2,4,6-trichloroanilino)thiourea
CID 2448697
1-(2-Bicyclo[2.2.1]heptanyl)-3-(2,4,6-trichloroanilino)thiourea
CID 4314094
Hydrazinecarbothioamide,2-(2-chlorophenyl)-N-methyl-
CID 4643719
[(4-Chlorophenyl)amino][2-(2,4,6-trichlorophenyl)hydrazino]methane-1-thione
CID 3394563
1-(2-Methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea
CID 7942427

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-cyclohexyl-3-(2,4,6-trichloroanilino)thiourea (CID 2350004) is 1-cyclohexyl-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(2,4,6-trichloroanilino)thiourea is S=C(NNc1c(Cl)cc(Cl)cc1Cl)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is SEZZNKBEHSTDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3N3S/c14-8-6-10(15)12(11(16)7-8)18-19-13(20)17-9-4-2-1-3-5-9/h6-7,9,18H,1-5H2,(H2,17,19,20).
What are the key properties of 1-cyclohexyl-3-(2,4,6-trichloroanilino)thiourea?
1-cyclohexyl-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 352.72 g/mol, XLogP of 4.77, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 2350004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).