3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile

C14H16N4S — CID 56834885

IUPAC3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile
SMILESCC1(C)CC2(C)Nc3ccc(C#N)cc3N2C(=S)N1
InChIInChI=1S/C14H16N4S/c1-13(2)8-14(3)16-10-5-4-9(7-15)6-11(10)18(14)12(19)17-13/h4-6,16H,8H2,1-3H3,(H,17,19)
InChIKeyHZFIMAYZPGPKFU-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.56
Rot. Bonds

About 3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile

3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile (PubChem CID 56834885) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile
PubChem CID56834885
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile
SMILESCC1(C)CC2(C)Nc3ccc(C#N)cc3N2C(=S)N1
InChIInChI=1S/C14H16N4S/c1-13(2)8-14(3)16-10-5-4-9(7-15)6-11(10)18(14)12(19)17-13/h4-6,16H,8H2,1-3H3,(H,17,19)
InChIKeyHZFIMAYZPGPKFU-UHFFFAOYSA-N
XLogP2.56
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile?
The IUPAC name of 3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile (CID 56834885) is 3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile.
What is the SMILES notation for 3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile?
The canonical SMILES for 3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile is CC1(C)CC2(C)Nc3ccc(C#N)cc3N2C(=S)N1.
What is the InChIKey of 3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile?
The InChIKey is HZFIMAYZPGPKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-13(2)8-14(3)16-10-5-4-9(7-15)6-11(10)18(14)12(19)17-13/h4-6,16H,8H2,1-3H3,(H,17,19).
What are the key properties of 3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile?
3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile has a molecular weight of 272.38 g/mol, XLogP of 2.56, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-8-carbonitrile is sourced from PubChem (CID 56834885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).