ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate

C25H43NO3S — CID 11059204

IUPACethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate
SMILES[H]/N=C(\SCC)C1CC(=O)C(=C(O)CCCCCCCCCCCCCCC)C(=O)C1
InChIInChI=1S/C25H43NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(27)24-22(28)18-20(19-23(24)29)25(26)30-4-2/h20,26-27H,3-19H2,1-2H3/b24-21-,26-25-
InChIKeySYNIUWJSOUSJJG-BIDHIOHYSA-N
MW437.69 g/mol
LogP7.56
Rot. Bonds16

About ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate

ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate (PubChem CID 11059204) has the molecular formula C25H43NO3S and a molecular weight of 437.69 g/mol. Its IUPAC name is ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate.

Molecular Properties

Compound Nameethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate
PubChem CID11059204
Molecular FormulaC25H43NO3S
Molecular Weight437.69 g/mol
Exact Mass437.30
IUPAC Nameethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate
SMILES[H]/N=C(\SCC)C1CC(=O)C(=C(O)CCCCCCCCCCCCCCC)C(=O)C1
InChIInChI=1S/C25H43NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(27)24-22(28)18-20(19-23(24)29)25(26)30-4-2/h20,26-27H,3-19H2,1-2H3/b24-21-,26-25-
InChIKeySYNIUWJSOUSJJG-BIDHIOHYSA-N
XLogP7.56
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.69
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate with MolForge

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

Launch Full Analysis

Related Compounds

2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione
CID 11069535
2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 3850145
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione
CID 54713804
(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
CID 122407202
(3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione
CID 86276225
(5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one
CID 136757931
5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one
CID 135401801
ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate
CID 143769364
(3E)-1-acetyl-3-(1-hydroxydecylidene)pyrrolidine-2,4-dione
CID 54719386
(3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione
CID 118737611
3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione
CID 67856983

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate?
The IUPAC name of ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate (CID 11059204) is ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate.
What is the SMILES notation for ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate?
The canonical SMILES for ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate is [H]/N=C(\SCC)C1CC(=O)C(=C(O)CCCCCCCCCCCCCCC)C(=O)C1.
What is the InChIKey of ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate?
The InChIKey is SYNIUWJSOUSJJG-BIDHIOHYSA-N. The full InChI is InChI=1S/C25H43NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(27)24-22(28)18-20(19-23(24)29)25(26)30-4-2/h20,26-27H,3-19H2,1-2H3/b24-21-,26-25-.
What are the key properties of ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate?
ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate has a molecular weight of 437.69 g/mol, XLogP of 7.56, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate is sourced from PubChem (CID 11059204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).