1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H22FN3O2S — CID 7461730

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1/C=N/Cc1ccc(F)cc1
InChIInChI=1S/C20H22FN3O2S/c21-16-8-6-15(7-9-16)12-22-13-17-18(25)23-20(27)24(19(17)26)11-10-14-4-2-1-3-5-14/h4,6-9,13,17H,1-3,5,10-12H2,(H,23,25,27)/b22-13+
InChIKeyPMKCHSQZLGSKFV-LPYMAVHISA-N
MW387.48 g/mol
LogP3.15
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461730) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461730
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1/C=N/Cc1ccc(F)cc1
InChIInChI=1S/C20H22FN3O2S/c21-16-8-6-15(7-9-16)12-22-13-17-18(25)23-20(27)24(19(17)26)11-10-14-4-2-1-3-5-14/h4,6-9,13,17H,1-3,5,10-12H2,(H,23,25,27)/b22-13+
InChIKeyPMKCHSQZLGSKFV-LPYMAVHISA-N
XLogP3.15
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461730) is 1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1/C=N/Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PMKCHSQZLGSKFV-LPYMAVHISA-N. The full InChI is InChI=1S/C20H22FN3O2S/c21-16-8-6-15(7-9-16)12-22-13-17-18(25)23-20(27)24(19(17)26)11-10-14-4-2-1-3-5-14/h4,6-9,13,17H,1-3,5,10-12H2,(H,23,25,27)/b22-13+.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 387.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).