6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile

C11H13N3S2 — CID 148794787

IUPAC6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(C2CCCCC2)[nH]c(=S)[nH]c1=S
InChIInChI=1S/C11H13N3S2/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15/h7H,1-5H2,(H2,13,14,15,16)
InChIKeyOMWUJYJKJKBMHL-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.72
Rot. Bonds1

About 6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile

6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile (PubChem CID 148794787) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile
PubChem CID148794787
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(C2CCCCC2)[nH]c(=S)[nH]c1=S
InChIInChI=1S/C11H13N3S2/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15/h7H,1-5H2,(H2,13,14,15,16)
InChIKeyOMWUJYJKJKBMHL-UHFFFAOYSA-N
XLogP3.72
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile 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 6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile (CID 148794787) is 6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile is N#Cc1c(C2CCCCC2)[nH]c(=S)[nH]c1=S.
What is the InChIKey of 6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile?
The InChIKey is OMWUJYJKJKBMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15/h7H,1-5H2,(H2,13,14,15,16).
What are the key properties of 6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile?
6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile has a molecular weight of 251.38 g/mol, XLogP of 3.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-2,4-bis(sulfanylidene)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 148794787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).