2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one

C16H22N2OS — CID 167998906

IUPAC2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one
SMILESCCCC1CC(=O)NC(SC/C=C/c2ccccc2)N1
InChIInChI=1S/C16H22N2OS/c1-2-7-14-12-15(19)18-16(17-14)20-11-6-10-13-8-4-3-5-9-13/h3-6,8-10,14,16-17H,2,7,11-12H2,1H3,(H,18,19)/b10-6+
InChIKeyRVWWURYPRKVNGL-UXBLZVDNSA-N
MW290.43 g/mol
LogP2.99
Rot. Bonds6

About 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one

2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one (PubChem CID 167998906) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one
PubChem CID167998906
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one
SMILESCCCC1CC(=O)NC(SC/C=C/c2ccccc2)N1
InChIInChI=1S/C16H22N2OS/c1-2-7-14-12-15(19)18-16(17-14)20-11-6-10-13-8-4-3-5-9-13/h3-6,8-10,14,16-17H,2,7,11-12H2,1H3,(H,18,19)/b10-6+
InChIKeyRVWWURYPRKVNGL-UXBLZVDNSA-N
XLogP2.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-1,3-diazinan-4-one
CID 78225767
3-N-ethyl-1-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide
CID 48956064
6-Amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one
CID 71628502
N-cyclohexyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74527017
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 74527022
N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74527028
N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74610854
2-[(2-Fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one
CID 74610946
2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-methylbutyl)acetamide
CID 74610967
N-cyclopentyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74610968
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74610969
2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-phenylpropyl)acetamide
CID 74610974

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one?
The IUPAC name of 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one (CID 167998906) is 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one.
What is the SMILES notation for 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one?
The canonical SMILES for 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one is CCCC1CC(=O)NC(SC/C=C/c2ccccc2)N1.
What is the InChIKey of 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one?
The InChIKey is RVWWURYPRKVNGL-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-7-14-12-15(19)18-16(17-14)20-11-6-10-13-8-4-3-5-9-13/h3-6,8-10,14,16-17H,2,7,11-12H2,1H3,(H,18,19)/b10-6+.
What are the key properties of 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one?
2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one has a molecular weight of 290.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-propyl-1,3-diazinan-4-one is sourced from PubChem (CID 167998906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).