7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile

C11H13N5S — CID 11687426

IUPAC7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile
SMILESCC1(C)CC2(C)NC(C#N)=C(C#N)N2C(=S)N1
InChIInChI=1S/C11H13N5S/c1-10(2)6-11(3)14-7(4-12)8(5-13)16(11)9(17)15-10/h14H,6H2,1-3H3,(H,15,17)
InChIKeyVGLUMYLAVNTVMY-UHFFFAOYSA-N
MW247.33 g/mol
LogP0.92
Rot. Bonds

About 7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile

7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile (PubChem CID 11687426) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile.

Molecular Properties

Compound Name7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile
PubChem CID11687426
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile
SMILESCC1(C)CC2(C)NC(C#N)=C(C#N)N2C(=S)N1
InChIInChI=1S/C11H13N5S/c1-10(2)6-11(3)14-7(4-12)8(5-13)16(11)9(17)15-10/h14H,6H2,1-3H3,(H,15,17)
InChIKeyVGLUMYLAVNTVMY-UHFFFAOYSA-N
XLogP0.92
TPSA74.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7,7-Dimethyl-5-sulfanylidene-1,6,8,8a-tetrahydroimidazo[1,2-c]pyrimidine-2,3-dicarbonitrile
CID 11572195

Frequently Asked Questions

What is the IUPAC name of 7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile?
The IUPAC name of 7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile (CID 11687426) is 7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile.
What is the SMILES notation for 7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile?
The canonical SMILES for 7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile is CC1(C)CC2(C)NC(C#N)=C(C#N)N2C(=S)N1.
What is the InChIKey of 7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile?
The InChIKey is VGLUMYLAVNTVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-10(2)6-11(3)14-7(4-12)8(5-13)16(11)9(17)15-10/h14H,6H2,1-3H3,(H,15,17).
What are the key properties of 7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile?
7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile has a molecular weight of 247.33 g/mol, XLogP of 0.92, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-1H-imidazo[1,2-c]pyrimidine-2,3-dicarbonitrile is sourced from PubChem (CID 11687426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).