2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide

C12H21N3O2S — CID 78290065

IUPAC2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSC1NC(=O)CC(CCC)N1
InChIInChI=1S/C12H21N3O2S/c1-3-5-9-7-10(16)15-12(14-9)18-8-11(17)13-6-4-2/h4,9,12,14H,2-3,5-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyGBQPTINHSJCDGD-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.58
Rot. Bonds7

About 2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide

2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide (PubChem CID 78290065) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide
PubChem CID78290065
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSC1NC(=O)CC(CCC)N1
InChIInChI=1S/C12H21N3O2S/c1-3-5-9-7-10(16)15-12(14-9)18-8-11(17)13-6-4-2/h4,9,12,14H,2-3,5-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyGBQPTINHSJCDGD-UHFFFAOYSA-N
XLogP0.58
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.58
H-Bond Donors ≤ 53
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 2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide (CID 78290065) is 2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSC1NC(=O)CC(CCC)N1.
What is the InChIKey of 2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is GBQPTINHSJCDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-5-9-7-10(16)15-12(14-9)18-8-11(17)13-6-4-2/h4,9,12,14H,2-3,5-8H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide?
2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 271.39 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-6-propyl-1,3-diazinan-2-yl)sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 78290065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).