1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea

C13H26N2S — CID 104587670

IUPAC1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NC1CCC(C)C(C)C1
InChIInChI=1S/C13H26N2S/c1-9(2)8-14-13(16)15-12-6-5-10(3)11(4)7-12/h9-12H,5-8H2,1-4H3,(H2,14,15,16)
InChIKeyURGDXEZDNXHUDN-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.93
Rot. Bonds3

About 1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea

1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea (PubChem CID 104587670) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea
PubChem CID104587670
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NC1CCC(C)C(C)C1
InChIInChI=1S/C13H26N2S/c1-9(2)8-14-13(16)15-12-6-5-10(3)11(4)7-12/h9-12H,5-8H2,1-4H3,(H2,14,15,16)
InChIKeyURGDXEZDNXHUDN-UHFFFAOYSA-N
XLogP2.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylcycloheptyl)-3-(2-methylpropyl)thiourea
CID 102794704
1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
CID 115647028
1-(2-methylpropyl)-3-(thiolan-3-yl)thiourea
CID 103709712
1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
CID 17264003
1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461392
(2R)-1-[[(1S,3S,4R)-3,4-dimethylcyclohexyl]amino]propan-2-ol
CID 96732492
(2R)-2-amino-N-(3,4-dimethylcyclohexyl)propanamide
CID 78999327
1-cyclobutyl-3-[(2S)-2-hydroxypropyl]thiourea
CID 131160107
2-(cyclohexylcarbamothioylamino)-N-(2-methylpropyl)acetamide
CID 49154483
1-cyclopentyl-3-(2,3-dimethylbutyl)thiourea
CID 116508951
1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea
CID 7402504
3,4-dimethyl-N-(4-methylpentan-2-yl)cyclohexan-1-amine
CID 64733168

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea (CID 104587670) is 1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NC1CCC(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea?
The InChIKey is URGDXEZDNXHUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-9(2)8-14-13(16)15-12-6-5-10(3)11(4)7-12/h9-12H,5-8H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea?
1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea has a molecular weight of 242.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 104587670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).