1-(cyclohexylmethyl)-3-methylthiourea

C9H18N2S — CID 4169801

IUPAC1-(cyclohexylmethyl)-3-methylthiourea
SMILESCNC(=S)NCC1CCCCC1
InChIInChI=1S/C9H18N2S/c1-10-9(12)11-7-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,10,11,12)
InChIKeyZPTGVZUFIFVNCO-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.66
Rot. Bonds2

About 1-(cyclohexylmethyl)-3-methylthiourea

1-(cyclohexylmethyl)-3-methylthiourea (PubChem CID 4169801) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-methylthiourea
PubChem CID4169801
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-(cyclohexylmethyl)-3-methylthiourea
SMILESCNC(=S)NCC1CCCCC1
InChIInChI=1S/C9H18N2S/c1-10-9(12)11-7-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,10,11,12)
InChIKeyZPTGVZUFIFVNCO-UHFFFAOYSA-N
XLogP1.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(cyclohexylmethyl)-3-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-methylthiourea?
The IUPAC name of 1-(cyclohexylmethyl)-3-methylthiourea (CID 4169801) is 1-(cyclohexylmethyl)-3-methylthiourea.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-methylthiourea?
The canonical SMILES for 1-(cyclohexylmethyl)-3-methylthiourea is CNC(=S)NCC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-methylthiourea?
The InChIKey is ZPTGVZUFIFVNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-10-9(12)11-7-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,10,11,12).
What are the key properties of 1-(cyclohexylmethyl)-3-methylthiourea?
1-(cyclohexylmethyl)-3-methylthiourea has a molecular weight of 186.32 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-methylthiourea is sourced from PubChem (CID 4169801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).