2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide

C19H23N3OS — CID 50959236

IUPAC2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide
SMILESC=CCN(CC#Cc1ccccc1)C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1
InChIInChI=1S/C19H23N3OS/c1-3-11-22(12-7-10-16-8-5-4-6-9-16)18(23)14-17-13-15(2)20-19(24)21-17/h3-6,8-9,15,17H,1,11-14H2,2H3,(H2,20,21,24)/t15-,17+/m1/s1
InChIKeyJYGOBWYFWPICDW-WBVHZDCISA-N
MW341.48 g/mol
LogP2.07
Rot. Bonds5

About 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide

2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide (PubChem CID 50959236) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide
PubChem CID50959236
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide
SMILESC=CCN(CC#Cc1ccccc1)C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1
InChIInChI=1S/C19H23N3OS/c1-3-11-22(12-7-10-16-8-5-4-6-9-16)18(23)14-17-13-15(2)20-19(24)21-17/h3-6,8-9,15,17H,1,11-14H2,2H3,(H2,20,21,24)/t15-,17+/m1/s1
InChIKeyJYGOBWYFWPICDW-WBVHZDCISA-N
XLogP2.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide?
The IUPAC name of 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide (CID 50959236) is 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide is C=CCN(CC#Cc1ccccc1)C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1.
What is the InChIKey of 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide?
The InChIKey is JYGOBWYFWPICDW-WBVHZDCISA-N. The full InChI is InChI=1S/C19H23N3OS/c1-3-11-22(12-7-10-16-8-5-4-6-9-16)18(23)14-17-13-15(2)20-19(24)21-17/h3-6,8-9,15,17H,1,11-14H2,2H3,(H2,20,21,24)/t15-,17+/m1/s1.
What are the key properties of 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide?
2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide has a molecular weight of 341.48 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-ynyl)-N-prop-2-enylacetamide is sourced from PubChem (CID 50959236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).