1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine

C22H39N3O3S — CID 98384449

IUPAC1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine
SMILESC=CCO/N=C(/CCC)C1/C(=N\OCC)CC(C[C@H](C)SCC)C/C1=N\OCC
InChIInChI=1S/C22H39N3O3S/c1-7-12-19(23-28-13-8-2)22-20(24-26-9-3)15-18(14-17(6)29-11-5)16-21(22)25-27-10-4/h8,17-18,22H,2,7,9-16H2,1,3-6H3/b23-19-,24-20-,25-21+/t17-,18?,22?/m0/s1
InChIKeyMSKXSYDVWIKAML-POMOWNEESA-N
MW425.64 g/mol
LogP5.69
Rot. Bonds14

About 1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine

1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine (PubChem CID 98384449) has the molecular formula C22H39N3O3S and a molecular weight of 425.64 g/mol. Its IUPAC name is 1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine.

Molecular Properties

Compound Name1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine
PubChem CID98384449
Molecular FormulaC22H39N3O3S
Molecular Weight425.64 g/mol
Exact Mass425.27
IUPAC Name1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine
SMILESC=CCO/N=C(/CCC)C1/C(=N\OCC)CC(C[C@H](C)SCC)C/C1=N\OCC
InChIInChI=1S/C22H39N3O3S/c1-7-12-19(23-28-13-8-2)22-20(24-26-9-3)15-18(14-17(6)29-11-5)16-21(22)25-27-10-4/h8,17-18,22H,2,7,9-16H2,1,3-6H3/b23-19-,24-20-,25-21+/t17-,18?,22?/m0/s1
InChIKeyMSKXSYDVWIKAML-POMOWNEESA-N
XLogP5.69
TPSA64.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine?
The IUPAC name of 1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine (CID 98384449) is 1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine.
What is the SMILES notation for 1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine?
The canonical SMILES for 1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine is C=CCO/N=C(/CCC)C1/C(=N\OCC)CC(C[C@H](C)SCC)C/C1=N\OCC.
What is the InChIKey of 1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine?
The InChIKey is MSKXSYDVWIKAML-POMOWNEESA-N. The full InChI is InChI=1S/C22H39N3O3S/c1-7-12-19(23-28-13-8-2)22-20(24-26-9-3)15-18(14-17(6)29-11-5)16-21(22)25-27-10-4/h8,17-18,22H,2,7,9-16H2,1,3-6H3/b23-19-,24-20-,25-21+/t17-,18?,22?/m0/s1.
What are the key properties of 1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine?
1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine has a molecular weight of 425.64 g/mol, XLogP of 5.69, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-diethoxy-5-[(2S)-2-ethylsulfanylpropyl]-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohexane-1,3-diimine is sourced from PubChem (CID 98384449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).