2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile

C10H10N4S — CID 101024223

IUPAC2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1cnc(N(C)C)s1
InChIInChI=1S/C10H10N4S/c1-7(8(4-11)5-12)9-6-13-10(15-9)14(2)3/h6H,1-3H3
InChIKeyJHTIMQMMNGPUDI-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.03
Rot. Bonds2

About 2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile

2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile (PubChem CID 101024223) has the molecular formula C10H10N4S and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile
PubChem CID101024223
Molecular FormulaC10H10N4S
Molecular Weight218.28 g/mol
Exact Mass218.06
IUPAC Name2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1cnc(N(C)C)s1
InChIInChI=1S/C10H10N4S/c1-7(8(4-11)5-12)9-6-13-10(15-9)14(2)3/h6H,1-3H3
InChIKeyJHTIMQMMNGPUDI-UHFFFAOYSA-N
XLogP2.03
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile?
The IUPAC name of 2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile (CID 101024223) is 2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile?
The canonical SMILES for 2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile is CC(=C(C#N)C#N)c1cnc(N(C)C)s1.
What is the InChIKey of 2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile?
The InChIKey is JHTIMQMMNGPUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S/c1-7(8(4-11)5-12)9-6-13-10(15-9)14(2)3/h6H,1-3H3.
What are the key properties of 2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile?
2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile has a molecular weight of 218.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)-1,3-thiazol-5-yl]ethylidene]propanedinitrile is sourced from PubChem (CID 101024223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).