ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate

C14H21NO2S — CID 135719181

IUPACethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate
SMILESC=CC/N=C(\SCC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C14H21NO2S/c1-5-7-15-13(18-6-2)12-10(16)8-14(3,4)9-11(12)17/h5,16H,1,6-9H2,2-4H3/b15-13-
InChIKeyIWPALMABXBPXTP-SQFISAMPSA-N
MW267.39 g/mol
LogP3.53
Rot. Bonds4

About ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate

ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate (PubChem CID 135719181) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate
PubChem CID135719181
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate
SMILESC=CC/N=C(\SCC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C14H21NO2S/c1-5-7-15-13(18-6-2)12-10(16)8-14(3,4)9-11(12)17/h5,16H,1,6-9H2,2-4H3/b15-13-
InChIKeyIWPALMABXBPXTP-SQFISAMPSA-N
XLogP3.53
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137304062
2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135495325
3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135469136
2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135718776
3-hydroxy-5,5-dimethyl-2-(C-phenyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one
CID 173460982
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135455184
3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 137310457
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135540759
2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135410672
methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate
CID 135627268
3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one
CID 170908191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate?
The IUPAC name of ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate (CID 135719181) is ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate.
What is the SMILES notation for ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate?
The canonical SMILES for ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate is C=CC/N=C(\SCC)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate?
The InChIKey is IWPALMABXBPXTP-SQFISAMPSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-5-7-15-13(18-6-2)12-10(16)8-14(3,4)9-11(12)17/h5,16H,1,6-9H2,2-4H3/b15-13-.
What are the key properties of ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate?
ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate has a molecular weight of 267.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate is sourced from PubChem (CID 135719181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).