4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile

C10H14N2S2 — CID 82429320

IUPAC4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile
SMILESCCCSCc1nc(CC)c(C#N)s1
InChIInChI=1S/C10H14N2S2/c1-3-5-13-7-10-12-8(4-2)9(6-11)14-10/h3-5,7H2,1-2H3
InChIKeyZNPLFYZQTDKOOS-UHFFFAOYSA-N
MW226.37 g/mol
LogP3.22
Rot. Bonds5

About 4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile

4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile (PubChem CID 82429320) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile
PubChem CID82429320
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile
SMILESCCCSCc1nc(CC)c(C#N)s1
InChIInChI=1S/C10H14N2S2/c1-3-5-13-7-10-12-8(4-2)9(6-11)14-10/h3-5,7H2,1-2H3
InChIKeyZNPLFYZQTDKOOS-UHFFFAOYSA-N
XLogP3.22
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile (CID 82429320) is 4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile is CCCSCc1nc(CC)c(C#N)s1.
What is the InChIKey of 4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is ZNPLFYZQTDKOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c1-3-5-13-7-10-12-8(4-2)9(6-11)14-10/h3-5,7H2,1-2H3.
What are the key properties of 4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile?
4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 226.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82429320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).