5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H16N2O2S — CID 3032306

💊View drug profile → thialbarbital
IUPAC5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18)
InChIKeyPXLVRFQEBVNJOH-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.44
Rot. Bonds3

About 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3032306) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3032306
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18)
InChIKeyPXLVRFQEBVNJOH-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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'}

Analyze 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

Cyclobarbital
CID 5838
Thiamylal
CID 3032285
Dihydro-5-(2-methylpropyl)-5-(2-propen-1-yl)-2-thioxo-4,6(1H,5H)-pyrimidinedione
CID 3032321
2,4-Diazaspiro(5.5)undec-8-ene-1,3,5-trione, 11-methyl-3-thioxo-
CID 3034590
2,4-Diazaspiro(5.5)undec-8-ene-1,3,5-trione, 3-thioxo-8,9,11-trimethyl-
CID 3034591
Barbituric acid, 5-allyl-5-(1-cyclohexen-1-yl)-2-thio-
CID 3032457
4,6 (1H, 5H)-Pyrimidinedione, dihydro-5-(1-methyl-1-propenyl)-5-propyl-2-thioxo-
CID 3033342
5-(Cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033345
4,6-(1H,5H)-Pyrimidinedione, dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-, monosodium salt
CID 91980486
5-(Cyclohex-1-en-1-yl)-5-ethyl-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione
CID 3033466
2,4-Diazaspiro(5.5)undec-8-ene-1,3,5-trione, 11-propyl-
CID 98384
Barbituric acid, 5-(1-methyl-1-propenyl)-5-propyl-2-thio-
CID 5381672

Frequently Asked Questions

What is the IUPAC name of 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3032306) is 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PXLVRFQEBVNJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18).
What are the key properties of 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 264.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3032306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).