5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H16N2O2S — CID 3032537

IUPAC5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C(C)C#CCC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H16N2O2S/c1-4-6-7-9(3)13(8-5-2)10(16)14-12(18)15-11(13)17/h5,9H,2,4,8H2,1,3H3,(H2,14,15,16,17,18)
InChIKeyZGYJMOZAMSVQBT-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.13
Rot. Bonds3

About 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3032537) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3032537
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C(C)C#CCC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H16N2O2S/c1-4-6-7-9(3)13(8-5-2)10(16)14-12(18)15-11(13)17/h5,9H,2,4,8H2,1,3H3,(H2,14,15,16,17,18)
InChIKeyZGYJMOZAMSVQBT-UHFFFAOYSA-N
XLogP1.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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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Related Compounds

sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 172995594
5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033380
5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3032321
5-[(2R)-butan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 76959567
CID 131883137
CID 131883137
1-methyl-5-pentan-3-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 24834054
5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033442
5-butan-2-yl-5-(ethylsulfanylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033404
5-prop-1-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4011102
5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione
CID 3032767
5-[(Z,2S)-pent-3-en-2-yl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 92524095
5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 87186642

Frequently Asked Questions

What is the IUPAC name of 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3032537) is 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCC1(C(C)C#CCC)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZGYJMOZAMSVQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-4-6-7-9(3)13(8-5-2)10(16)14-12(18)15-11(13)17/h5,9H,2,4,8H2,1,3H3,(H2,14,15,16,17,18).
What are the key properties of 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 264.35 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3032537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).