N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide

C13H16N6OS2 — CID 3212935

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide
SMILESCCCn1nnnc1SCC(=O)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C13H16N6OS2/c1-4-5-19-13(16-17-18-19)21-7-11(20)15-12-10(6-14)8(2)9(3)22-12/h4-5,7H2,1-3H3,(H,15,20)
InChIKeyFOJDRRAFZBQKCO-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.36
Rot. Bonds6

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide (PubChem CID 3212935) has the molecular formula C13H16N6OS2 and a molecular weight of 336.45 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide
PubChem CID3212935
Molecular FormulaC13H16N6OS2
Molecular Weight336.45 g/mol
Exact Mass336.08
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide
SMILESCCCn1nnnc1SCC(=O)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C13H16N6OS2/c1-4-5-19-13(16-17-18-19)21-7-11(20)15-12-10(6-14)8(2)9(3)22-12/h4-5,7H2,1-3H3,(H,15,20)
InChIKeyFOJDRRAFZBQKCO-UHFFFAOYSA-N
XLogP2.36
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide (CID 3212935) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide is CCCn1nnnc1SCC(=O)Nc1sc(C)c(C)c1C#N.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is FOJDRRAFZBQKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS2/c1-4-5-19-13(16-17-18-19)21-7-11(20)15-12-10(6-14)8(2)9(3)22-12/h4-5,7H2,1-3H3,(H,15,20).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 336.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 3212935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).