4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile

C14H15N3O2S — CID 140667944

IUPAC4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(/C=C/C=C2C(=O)NC(=S)NC2=O)CC1
InChIInChI=1S/C14H15N3O2S/c15-8-10-6-4-9(5-7-10)2-1-3-11-12(18)16-14(20)17-13(11)19/h1-3,9-10H,4-7H2,(H2,16,17,18,19,20)/b2-1+
InChIKeyWUFHGKQVSZNQHR-OWOJBTEDSA-N
MW289.36 g/mol
LogP1.33
Rot. Bonds2

About 4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile

4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile (PubChem CID 140667944) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile
PubChem CID140667944
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(/C=C/C=C2C(=O)NC(=S)NC2=O)CC1
InChIInChI=1S/C14H15N3O2S/c15-8-10-6-4-9(5-7-10)2-1-3-11-12(18)16-14(20)17-13(11)19/h1-3,9-10H,4-7H2,(H2,16,17,18,19,20)/b2-1+
InChIKeyWUFHGKQVSZNQHR-OWOJBTEDSA-N
XLogP1.33
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile 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 4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile (CID 140667944) is 4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile is N#CC1CCC(/C=C/C=C2C(=O)NC(=S)NC2=O)CC1.
What is the InChIKey of 4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile?
The InChIKey is WUFHGKQVSZNQHR-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H15N3O2S/c15-8-10-6-4-9(5-7-10)2-1-3-11-12(18)16-14(20)17-13(11)19/h1-3,9-10H,4-7H2,(H2,16,17,18,19,20)/b2-1+.
What are the key properties of 4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile?
4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile has a molecular weight of 289.36 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 140667944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).