1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea

C18H28N2O2S — CID 19652652

IUPAC1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCOc1ccc(NC(=S)NC2CC(C)CC(C)(C)C2)cc1OC
InChIInChI=1S/C18H28N2O2S/c1-12-8-14(11-18(2,3)10-12)20-17(23)19-13-6-7-15(21-4)16(9-13)22-5/h6-7,9,12,14H,8,10-11H2,1-5H3,(H2,19,20,23)
InChIKeyKSFQGENASOGOMR-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.20
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea

1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea (PubChem CID 19652652) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
PubChem CID19652652
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCOc1ccc(NC(=S)NC2CC(C)CC(C)(C)C2)cc1OC
InChIInChI=1S/C18H28N2O2S/c1-12-8-14(11-18(2,3)10-12)20-17(23)19-13-6-7-15(21-4)16(9-13)22-5/h6-7,9,12,14H,8,10-11H2,1-5H3,(H2,19,20,23)
InChIKeyKSFQGENASOGOMR-UHFFFAOYSA-N
XLogP4.20
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)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

1-(2,5-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652654
1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea
CID 6924822
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 7776616
1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 17299486
3,4,5-trimethoxy-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzamide
CID 673811
1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115605177
N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 54781579
1-cyclohexyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115583535
2-methoxy-4-methylsulfanyl-N-(3,3,5-trimethylcyclohexyl)benzamide
CID 43926556
1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100736521
1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea
CID 1295411
1-(2-hydroxyethyl)-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 7217549

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea (CID 19652652) is 1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea is COc1ccc(NC(=S)NC2CC(C)CC(C)(C)C2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The InChIKey is KSFQGENASOGOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-12-8-14(11-18(2,3)10-12)20-17(23)19-13-6-7-15(21-4)16(9-13)22-5/h6-7,9,12,14H,8,10-11H2,1-5H3,(H2,19,20,23).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea has a molecular weight of 336.50 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea is sourced from PubChem (CID 19652652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).