2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide

C9H14N2OS2 — CID 47127755

IUPAC2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide
SMILESCCCNC(=O)Cc1sc(=S)[nH]c1C
InChIInChI=1S/C9H14N2OS2/c1-3-4-10-8(12)5-7-6(2)11-9(13)14-7/h3-5H2,1-2H3,(H,10,12)(H,11,13)
InChIKeyDYXBYKNWGAPVMW-UHFFFAOYSA-N
MW230.36 g/mol
LogP2.18
Rot. Bonds4

About 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide

2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide (PubChem CID 47127755) has the molecular formula C9H14N2OS2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide
PubChem CID47127755
Molecular FormulaC9H14N2OS2
Molecular Weight230.36 g/mol
Exact Mass230.05
IUPAC Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide
SMILESCCCNC(=O)Cc1sc(=S)[nH]c1C
InChIInChI=1S/C9H14N2OS2/c1-3-4-10-8(12)5-7-6(2)11-9(13)14-7/h3-5H2,1-2H3,(H,10,12)(H,11,13)
InChIKeyDYXBYKNWGAPVMW-UHFFFAOYSA-N
XLogP2.18
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide?
The IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide (CID 47127755) is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide.
What is the SMILES notation for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide?
The canonical SMILES for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide is CCCNC(=O)Cc1sc(=S)[nH]c1C.
What is the InChIKey of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide?
The InChIKey is DYXBYKNWGAPVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS2/c1-3-4-10-8(12)5-7-6(2)11-9(13)14-7/h3-5H2,1-2H3,(H,10,12)(H,11,13).
What are the key properties of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide?
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide has a molecular weight of 230.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propylacetamide is sourced from PubChem (CID 47127755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).