(3,3-dimethylcyclohexyl)thiourea

C9H18N2S — CID 15753753

IUPAC(3,3-dimethylcyclohexyl)thiourea
SMILESCC1(C)CCCC(NC(N)=S)C1
InChIInChI=1S/C9H18N2S/c1-9(2)5-3-4-7(6-9)11-8(10)12/h7H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyPFMLXBWLZZAHCL-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.79
Rot. Bonds1

About (3,3-dimethylcyclohexyl)thiourea

(3,3-dimethylcyclohexyl)thiourea (PubChem CID 15753753) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is (3,3-dimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name(3,3-dimethylcyclohexyl)thiourea
PubChem CID15753753
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name(3,3-dimethylcyclohexyl)thiourea
SMILESCC1(C)CCCC(NC(N)=S)C1
InChIInChI=1S/C9H18N2S/c1-9(2)5-3-4-7(6-9)11-8(10)12/h7H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyPFMLXBWLZZAHCL-UHFFFAOYSA-N
XLogP1.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
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 (3,3-dimethylcyclohexyl)thiourea?
The IUPAC name of (3,3-dimethylcyclohexyl)thiourea (CID 15753753) is (3,3-dimethylcyclohexyl)thiourea.
What is the SMILES notation for (3,3-dimethylcyclohexyl)thiourea?
The canonical SMILES for (3,3-dimethylcyclohexyl)thiourea is CC1(C)CCCC(NC(N)=S)C1.
What is the InChIKey of (3,3-dimethylcyclohexyl)thiourea?
The InChIKey is PFMLXBWLZZAHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-9(2)5-3-4-7(6-9)11-8(10)12/h7H,3-6H2,1-2H3,(H3,10,11,12).
What are the key properties of (3,3-dimethylcyclohexyl)thiourea?
(3,3-dimethylcyclohexyl)thiourea has a molecular weight of 186.32 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylcyclohexyl)thiourea is sourced from PubChem (CID 15753753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).