1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea

C18H27N3S — CID 5012931

IUPAC1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea
SMILESCc1ccc(NC(=S)NN=C2CC(C)CC(C)(C)C2)c(C)c1
InChIInChI=1S/C18H27N3S/c1-12-6-7-16(14(3)8-12)19-17(22)21-20-15-9-13(2)10-18(4,5)11-15/h6-8,13H,9-11H2,1-5H3,(H2,19,21,22)
InChIKeyQFBKOPMDKTWWEN-UHFFFAOYSA-N
MW317.50 g/mol
LogP4.79
Rot. Bonds2

About 1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea

1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea (PubChem CID 5012931) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea
PubChem CID5012931
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea
SMILESCc1ccc(NC(=S)NN=C2CC(C)CC(C)(C)C2)c(C)c1
InChIInChI=1S/C18H27N3S/c1-12-6-7-16(14(3)8-12)19-17(22)21-20-15-9-13(2)10-18(4,5)11-15/h6-8,13H,9-11H2,1-5H3,(H2,19,21,22)
InChIKeyQFBKOPMDKTWWEN-UHFFFAOYSA-N
XLogP4.79
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea
CID 6924822
N-[[(5R)-3,3,5-trimethylcyclohexylidene]amino]cyclopropanecarboxamide
CID 129434317
1-(2,4-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3666983
1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea
CID 15113012
1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea
CID 100764876
1-tert-butyl-3-(2,4-dimethylphenyl)thiourea
CID 2797643
1-(2,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155099
1-(2,4-dimethylphenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 23932184
1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea
CID 28875163
N-[(2,4-dimethylphenyl)carbamothioyl]propanamide
CID 3777928
1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
CID 2363033
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dimethylphenyl)thiourea
CID 100592921

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea (CID 5012931) is 1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea is Cc1ccc(NC(=S)NN=C2CC(C)CC(C)(C)C2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea?
The InChIKey is QFBKOPMDKTWWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S/c1-12-6-7-16(14(3)8-12)19-17(22)21-20-15-9-13(2)10-18(4,5)11-15/h6-8,13H,9-11H2,1-5H3,(H2,19,21,22).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea?
1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea has a molecular weight of 317.50 g/mol, XLogP of 4.79, 2 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-[(3,3,5-trimethylcyclohexylidene)amino]thiourea is sourced from PubChem (CID 5012931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).