1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H28N2O2S — CID 159149655

IUPAC1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(CC=C)C(=O)N(CCCC)C(=S)N(CCCC)C1=O
InChIInChI=1S/C18H28N2O2S/c1-5-9-13-19-15(21)18(11-7-3,12-8-4)16(22)20(17(19)23)14-10-6-2/h7-8H,3-6,9-14H2,1-2H3
InChIKeyMNNPZMXSUUDJEP-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.68
Rot. Bonds10

About 1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 159149655) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID159149655
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(CC=C)C(=O)N(CCCC)C(=S)N(CCCC)C1=O
InChIInChI=1S/C18H28N2O2S/c1-5-9-13-19-15(21)18(11-7-3,12-8-4)16(22)20(17(19)23)14-10-6-2/h7-8H,3-6,9-14H2,1-2H3
InChIKeyMNNPZMXSUUDJEP-UHFFFAOYSA-N
XLogP3.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.68
H-Bond Donors ≤ 50
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 1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 159149655) is 1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCC1(CC=C)C(=O)N(CCCC)C(=S)N(CCCC)C1=O.
What is the InChIKey of 1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MNNPZMXSUUDJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-5-9-13-19-15(21)18(11-7-3,12-8-4)16(22)20(17(19)23)14-10-6-2/h7-8H,3-6,9-14H2,1-2H3.
What are the key properties of 1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 336.50 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 159149655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).