2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C12H15N3S — CID 143172194

IUPAC2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(C2CCCCC2)nc(=S)c1C#N
InChIInChI=1S/C12H15N3S/c1-8-10(7-13)12(16)15-11(14-8)9-5-3-2-4-6-9/h9H,2-6H2,1H3,(H,14,15,16)
InChIKeyUXPPUURSVXWFCI-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.37
Rot. Bonds1

About 2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 143172194) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID143172194
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(C2CCCCC2)nc(=S)c1C#N
InChIInChI=1S/C12H15N3S/c1-8-10(7-13)12(16)15-11(14-8)9-5-3-2-4-6-9/h9H,2-6H2,1H3,(H,14,15,16)
InChIKeyUXPPUURSVXWFCI-UHFFFAOYSA-N
XLogP3.37
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 138676979
5,6-dimethyl-2-(4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476581
2-(4-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476586
2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476587
2-cyclohexyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476685
5,6-dimethyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476688
5,6-dimethyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476764
2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476803
5-ethyl-6-methyl-2-(4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476827
2-cyclohexyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476932
2-cyclohexyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477935
2-cyclohexyl-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478188

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 143172194) is 2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1[nH]c(C2CCCCC2)nc(=S)c1C#N.
What is the InChIKey of 2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is UXPPUURSVXWFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-8-10(7-13)12(16)15-11(14-8)9-5-3-2-4-6-9/h9H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 233.34 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 143172194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).