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

C12H17N3OS — CID 4787662

IUPACN-prop-2-enyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESC=CCNC(=O)CSc1nc(C)c(C)c(C)n1
InChIInChI=1S/C12H17N3OS/c1-5-6-13-11(16)7-17-12-14-9(3)8(2)10(4)15-12/h5H,1,6-7H2,2-4H3,(H,13,16)
InChIKeyOQKCHZXFZPXFJP-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.80
Rot. Bonds5

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

N-prop-2-enyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 4787662) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is N-prop-2-enyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-prop-2-enyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID4787662
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC NameN-prop-2-enyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESC=CCNC(=O)CSc1nc(C)c(C)c(C)n1
InChIInChI=1S/C12H17N3OS/c1-5-6-13-11(16)7-17-12-14-9(3)8(2)10(4)15-12/h5H,1,6-7H2,2-4H3,(H,13,16)
InChIKeyOQKCHZXFZPXFJP-UHFFFAOYSA-N
XLogP1.80
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-prop-2-enyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (CID 4787662) is N-prop-2-enyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-prop-2-enyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-prop-2-enyl-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-enyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is OQKCHZXFZPXFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-5-6-13-11(16)7-17-12-14-9(3)8(2)10(4)15-12/h5H,1,6-7H2,2-4H3,(H,13,16).
What are the key properties of N-prop-2-enyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
N-prop-2-enyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 251.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 4787662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).