3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea

C14H27N3S — CID 974776

IUPAC3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
SMILESCN1CCC(N(C)C(=S)NC2CCCCC2)CC1
InChIInChI=1S/C14H27N3S/c1-16-10-8-13(9-11-16)17(2)14(18)15-12-6-4-3-5-7-12/h12-13H,3-11H2,1-2H3,(H,15,18)
InChIKeyICNKMGXIPBNEAJ-UHFFFAOYSA-N
MW269.46 g/mol
LogP2.22
Rot. Bonds2

About 3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea

3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea (PubChem CID 974776) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
PubChem CID974776
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
SMILESCN1CCC(N(C)C(=S)NC2CCCCC2)CC1
InChIInChI=1S/C14H27N3S/c1-16-10-8-13(9-11-16)17(2)14(18)15-12-6-4-3-5-7-12/h12-13H,3-11H2,1-2H3,(H,15,18)
InChIKeyICNKMGXIPBNEAJ-UHFFFAOYSA-N
XLogP2.22
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea (CID 974776) is 3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea is CN1CCC(N(C)C(=S)NC2CCCCC2)CC1.
What is the InChIKey of 3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is ICNKMGXIPBNEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-16-10-8-13(9-11-16)17(2)14(18)15-12-6-4-3-5-7-12/h12-13H,3-11H2,1-2H3,(H,15,18).
What are the key properties of 3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 269.46 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-1-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 974776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).