1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea

C14H27N3S — CID 105413212

IUPAC1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea
SMILESCN(C)C1(CNC(=S)NC2CCCCC2)CCC1
InChIInChI=1S/C14H27N3S/c1-17(2)14(9-6-10-14)11-15-13(18)16-12-7-4-3-5-8-12/h12H,3-11H2,1-2H3,(H2,15,16,18)
InChIKeyKLIXHINUHYMVSG-UHFFFAOYSA-N
MW269.46 g/mol
LogP2.27
Rot. Bonds4

About 1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea

1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea (PubChem CID 105413212) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea
PubChem CID105413212
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea
SMILESCN(C)C1(CNC(=S)NC2CCCCC2)CCC1
InChIInChI=1S/C14H27N3S/c1-17(2)14(9-6-10-14)11-15-13(18)16-12-7-4-3-5-8-12/h12H,3-11H2,1-2H3,(H2,15,16,18)
InChIKeyKLIXHINUHYMVSG-UHFFFAOYSA-N
XLogP2.27
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
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 1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea (CID 105413212) is 1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea is CN(C)C1(CNC(=S)NC2CCCCC2)CCC1.
What is the InChIKey of 1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea?
The InChIKey is KLIXHINUHYMVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-17(2)14(9-6-10-14)11-15-13(18)16-12-7-4-3-5-8-12/h12H,3-11H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea?
1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea has a molecular weight of 269.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea is sourced from PubChem (CID 105413212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).