1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H20N2O2S — CID 5204406

IUPAC1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C(C)CCC)C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C13H20N2O2S/c1-5-7-9(3)13(8-6-2)10(16)14-12(18)15(4)11(13)17/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,16,18)
InChIKeyUGYQKRNDEUWFCM-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.86
Rot. Bonds5

About 1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5204406) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5204406
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C(C)CCC)C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C13H20N2O2S/c1-5-7-9(3)13(8-6-2)10(16)14-12(18)15(4)11(13)17/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,16,18)
InChIKeyUGYQKRNDEUWFCM-UHFFFAOYSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5204406) is 1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCC1(C(C)CCC)C(=O)NC(=S)N(C)C1=O.
What is the InChIKey of 1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UGYQKRNDEUWFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-5-7-9(3)13(8-6-2)10(16)14-12(18)15(4)11(13)17/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,16,18).
What are the key properties of 1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 268.38 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5204406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).