2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propyl-N-prop-2-ynylacetamide

C12H16N2OS2 — CID 113226707

IUPAC2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propyl-N-prop-2-ynylacetamide
SMILESC#CCN(CCC)C(=O)Cc1sc(=S)[nH]c1C
InChIInChI=1S/C12H16N2OS2/c1-4-6-14(7-5-2)11(15)8-10-9(3)13-12(16)17-10/h1H,5-8H2,2-3H3,(H,13,16)
InChIKeyMVWNLXAEVQTZJB-UHFFFAOYSA-N
MW268.41 g/mol
LogP2.53
Rot. Bonds5

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

2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propyl-N-prop-2-ynylacetamide (PubChem CID 113226707) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propyl-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propyl-N-prop-2-ynylacetamide
PubChem CID113226707
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propyl-N-prop-2-ynylacetamide
SMILESC#CCN(CCC)C(=O)Cc1sc(=S)[nH]c1C
InChIInChI=1S/C12H16N2OS2/c1-4-6-14(7-5-2)11(15)8-10-9(3)13-12(16)17-10/h1H,5-8H2,2-3H3,(H,13,16)
InChIKeyMVWNLXAEVQTZJB-UHFFFAOYSA-N
XLogP2.53
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-propyl-N-prop-2-ynylacetamide?
The IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propyl-N-prop-2-ynylacetamide (CID 113226707) is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propyl-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propyl-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propyl-N-prop-2-ynylacetamide is C#CCN(CCC)C(=O)Cc1sc(=S)[nH]c1C.
What is the InChIKey of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propyl-N-prop-2-ynylacetamide?
The InChIKey is MVWNLXAEVQTZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-4-6-14(7-5-2)11(15)8-10-9(3)13-12(16)17-10/h1H,5-8H2,2-3H3,(H,13,16).
What are the key properties of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propyl-N-prop-2-ynylacetamide?
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-propyl-N-prop-2-ynylacetamide has a molecular weight of 268.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 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-propyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 113226707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).