4,5-dimethylidene-1,3-thiazole-2-carbonitrile

C6H4N2S — CID 123469250

IUPAC4,5-dimethylidene-1,3-thiazole-2-carbonitrile
SMILESC=c1nc(C#N)sc1=C
InChIInChI=1S/C6H4N2S/c1-4-5(2)9-6(3-7)8-4/h1-2H2
InChIKeySFDKRLIMWZPROQ-UHFFFAOYSA-N
MW136.18 g/mol
LogP-0.16
Rot. Bonds

About 4,5-dimethylidene-1,3-thiazole-2-carbonitrile

4,5-dimethylidene-1,3-thiazole-2-carbonitrile (PubChem CID 123469250) has the molecular formula C6H4N2S and a molecular weight of 136.18 g/mol. Its IUPAC name is 4,5-dimethylidene-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name4,5-dimethylidene-1,3-thiazole-2-carbonitrile
PubChem CID123469250
Molecular FormulaC6H4N2S
Molecular Weight136.18 g/mol
Exact Mass136.01
IUPAC Name4,5-dimethylidene-1,3-thiazole-2-carbonitrile
SMILESC=c1nc(C#N)sc1=C
InChIInChI=1S/C6H4N2S/c1-4-5(2)9-6(3-7)8-4/h1-2H2
InChIKeySFDKRLIMWZPROQ-UHFFFAOYSA-N
XLogP-0.16
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.18
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-4,5-dimethylidene-1,3-thiazole
CID 123462275

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylidene-1,3-thiazole-2-carbonitrile?
The IUPAC name of 4,5-dimethylidene-1,3-thiazole-2-carbonitrile (CID 123469250) is 4,5-dimethylidene-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 4,5-dimethylidene-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 4,5-dimethylidene-1,3-thiazole-2-carbonitrile is C=c1nc(C#N)sc1=C.
What is the InChIKey of 4,5-dimethylidene-1,3-thiazole-2-carbonitrile?
The InChIKey is SFDKRLIMWZPROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2S/c1-4-5(2)9-6(3-7)8-4/h1-2H2.
What are the key properties of 4,5-dimethylidene-1,3-thiazole-2-carbonitrile?
4,5-dimethylidene-1,3-thiazole-2-carbonitrile has a molecular weight of 136.18 g/mol, XLogP of -0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylidene-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 123469250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).