2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile

C11H7N5S2 — CID 2814585

IUPAC2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile
SMILESC=CCn1c(=S)sc2c(C(C#N)C#N)ncnc21
InChIInChI=1S/C11H7N5S2/c1-2-3-16-10-9(18-11(16)17)8(14-6-15-10)7(4-12)5-13/h2,6-7H,1,3H2
InChIKeyUMOCCJUKSYTOPC-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.54
Rot. Bonds3

About 2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile

2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile (PubChem CID 2814585) has the molecular formula C11H7N5S2 and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile.

Molecular Properties

Compound Name2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile
PubChem CID2814585
Molecular FormulaC11H7N5S2
Molecular Weight273.35 g/mol
Exact Mass273.01
IUPAC Name2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile
SMILESC=CCn1c(=S)sc2c(C(C#N)C#N)ncnc21
InChIInChI=1S/C11H7N5S2/c1-2-3-16-10-9(18-11(16)17)8(14-6-15-10)7(4-12)5-13/h2,6-7H,1,3H2
InChIKeyUMOCCJUKSYTOPC-UHFFFAOYSA-N
XLogP2.54
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile?
The IUPAC name of 2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile (CID 2814585) is 2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile.
What is the SMILES notation for 2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile?
The canonical SMILES for 2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile is C=CCn1c(=S)sc2c(C(C#N)C#N)ncnc21.
What is the InChIKey of 2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile?
The InChIKey is UMOCCJUKSYTOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5S2/c1-2-3-16-10-9(18-11(16)17)8(14-6-15-10)7(4-12)5-13/h2,6-7H,1,3H2.
What are the key properties of 2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile?
2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile has a molecular weight of 273.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile is sourced from PubChem (CID 2814585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).