2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile

C7H5N3S — CID 12889048

IUPAC2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile
SMILESCN1SC=CC1=C(C#N)C#N
InChIInChI=1S/C7H5N3S/c1-10-7(2-3-11-10)6(4-8)5-9/h2-3H,1H3
InChIKeyQYQQOLMJPAOTJM-UHFFFAOYSA-N
MW163.20 g/mol
LogP1.39
Rot. Bonds

About 2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile

2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile (PubChem CID 12889048) has the molecular formula C7H5N3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile
PubChem CID12889048
Molecular FormulaC7H5N3S
Molecular Weight163.20 g/mol
Exact Mass163.02
IUPAC Name2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile
SMILESCN1SC=CC1=C(C#N)C#N
InChIInChI=1S/C7H5N3S/c1-10-7(2-3-11-10)6(4-8)5-9/h2-3H,1H3
InChIKeyQYQQOLMJPAOTJM-UHFFFAOYSA-N
XLogP1.39
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile?
The IUPAC name of 2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile (CID 12889048) is 2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile is CN1SC=CC1=C(C#N)C#N.
What is the InChIKey of 2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile?
The InChIKey is QYQQOLMJPAOTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3S/c1-10-7(2-3-11-10)6(4-8)5-9/h2-3H,1H3.
What are the key properties of 2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile?
2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile has a molecular weight of 163.20 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,2-thiazol-3-ylidene)propanedinitrile is sourced from PubChem (CID 12889048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).