bis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane

C37H52N4O8S2 — CID 157169003

IUPACbis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane
SMILESC.CN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S.CN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/2C18H24N2O4S.CH4/c2*1-20-16(23)18(12-7-5-6-8-12,15(22)19-17(20)25)11-14(21)24-13-9-3-2-4-10-13;/h2*5,7,12-13H,2-4,6,8-11H2,1H3,(H,19,22,25);1H4
InChIKeyANFVSDDADGPBTE-UHFFFAOYSA-N
MW744.98 g/mol
LogP4.79
Rot. Bonds8

About bis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane

bis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane (PubChem CID 157169003) has the molecular formula C37H52N4O8S2 and a molecular weight of 744.98 g/mol. Its IUPAC name is bis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane.

Molecular Properties

Compound Namebis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane
PubChem CID157169003
Molecular FormulaC37H52N4O8S2
Molecular Weight744.98 g/mol
Exact Mass744.32
IUPAC Namebis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane
SMILESC.CN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S.CN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/2C18H24N2O4S.CH4/c2*1-20-16(23)18(12-7-5-6-8-12,15(22)19-17(20)25)11-14(21)24-13-9-3-2-4-10-13;/h2*5,7,12-13H,2-4,6,8-11H2,1H3,(H,19,22,25);1H4
InChIKeyANFVSDDADGPBTE-UHFFFAOYSA-N
XLogP4.79
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.98
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 bis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane?
The IUPAC name of bis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane (CID 157169003) is bis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane.
What is the SMILES notation for bis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane?
The canonical SMILES for bis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane is C.CN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S.CN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S.
What is the InChIKey of bis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane?
The InChIKey is ANFVSDDADGPBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H24N2O4S.CH4/c2*1-20-16(23)18(12-7-5-6-8-12,15(22)19-17(20)25)11-14(21)24-13-9-3-2-4-10-13;/h2*5,7,12-13H,2-4,6,8-11H2,1H3,(H,19,22,25);1H4.
What are the key properties of bis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane?
bis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane has a molecular weight of 744.98 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane is sourced from PubChem (CID 157169003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).