N-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

C12H15N3OS — CID 8809798

IUPACN-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESC#CCNC(=O)CSc1nc(C)c(C)c(C)n1
InChIInChI=1S/C12H15N3OS/c1-5-6-13-11(16)7-17-12-14-9(3)8(2)10(4)15-12/h1H,6-7H2,2-4H3,(H,13,16)
InChIKeyIAABZWDOYFWYTB-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.24
Rot. Bonds4

About N-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

N-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 8809798) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is N-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID8809798
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC NameN-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESC#CCNC(=O)CSc1nc(C)c(C)c(C)n1
InChIInChI=1S/C12H15N3OS/c1-5-6-13-11(16)7-17-12-14-9(3)8(2)10(4)15-12/h1H,6-7H2,2-4H3,(H,13,16)
InChIKeyIAABZWDOYFWYTB-UHFFFAOYSA-N
XLogP1.24
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (CID 8809798) is N-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is C#CCNC(=O)CSc1nc(C)c(C)c(C)n1.
What is the InChIKey of N-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is IAABZWDOYFWYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-5-6-13-11(16)7-17-12-14-9(3)8(2)10(4)15-12/h1H,6-7H2,2-4H3,(H,13,16).
What are the key properties of N-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
N-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 249.34 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 8809798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).