1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea

C12H24N2S — CID 2731053

IUPAC1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCC1CC(NC(=S)N(C)C)CC(C)(C)C1
InChIInChI=1S/C12H24N2S/c1-9-6-10(8-12(2,3)7-9)13-11(15)14(4)5/h9-10H,6-8H2,1-5H3,(H,13,15)
InChIKeySKCBGLHGCCBEEY-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.64
Rot. Bonds1

About 1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea

1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea (PubChem CID 2731053) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea
PubChem CID2731053
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCC1CC(NC(=S)N(C)C)CC(C)(C)C1
InChIInChI=1S/C12H24N2S/c1-9-6-10(8-12(2,3)7-9)13-11(15)14(4)5/h9-10H,6-8H2,1-5H3,(H,13,15)
InChIKeySKCBGLHGCCBEEY-UHFFFAOYSA-N
XLogP2.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea?
The IUPAC name of 1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea (CID 2731053) is 1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea.
What is the SMILES notation for 1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea?
The canonical SMILES for 1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea is CC1CC(NC(=S)N(C)C)CC(C)(C)C1.
What is the InChIKey of 1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea?
The InChIKey is SKCBGLHGCCBEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-9-6-10(8-12(2,3)7-9)13-11(15)14(4)5/h9-10H,6-8H2,1-5H3,(H,13,15).
What are the key properties of 1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea?
1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea has a molecular weight of 228.40 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(3,3,5-trimethylcyclohexyl)thiourea is sourced from PubChem (CID 2731053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).