(5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one

C19H28N2O2S — CID 167465092

IUPAC(5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one
SMILESC/C=C/C1=C/C(=C2\C(=O)N(CC)C(=S)N(CC)C2O)CC(C)(C)C1
InChIInChI=1S/C19H28N2O2S/c1-6-9-13-10-14(12-19(4,5)11-13)15-16(22)20(7-2)18(24)21(8-3)17(15)23/h6,9-10,16,22H,7-8,11-12H2,1-5H3/b9-6+,15-14+
InChIKeyYEIJCPYSGZHZOI-NUFNZXCZSA-N
MW348.51 g/mol
LogP3.39
Rot. Bonds3

About (5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one

(5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 167465092) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is (5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name(5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID167465092
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name(5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one
SMILESC/C=C/C1=C/C(=C2\C(=O)N(CC)C(=S)N(CC)C2O)CC(C)(C)C1
InChIInChI=1S/C19H28N2O2S/c1-6-9-13-10-14(12-19(4,5)11-13)15-16(22)20(7-2)18(24)21(8-3)17(15)23/h6,9-10,16,22H,7-8,11-12H2,1-5H3/b9-6+,15-14+
InChIKeyYEIJCPYSGZHZOI-NUFNZXCZSA-N
XLogP3.39
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of (5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one (CID 167465092) is (5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for (5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for (5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one is C/C=C/C1=C/C(=C2\C(=O)N(CC)C(=S)N(CC)C2O)CC(C)(C)C1.
What is the InChIKey of (5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is YEIJCPYSGZHZOI-NUFNZXCZSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-6-9-13-10-14(12-19(4,5)11-13)15-16(22)20(7-2)18(24)21(8-3)17(15)23/h6,9-10,16,22H,7-8,11-12H2,1-5H3/b9-6+,15-14+.
What are the key properties of (5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one?
(5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 348.51 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[5,5-dimethyl-3-[(E)-prop-1-enyl]cyclohex-2-en-1-ylidene]-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 167465092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).