sodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride

C25H50ClN2NaO4S3 — CID 159417587

IUPACsodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride
SMILESC.CCN(CC)C(=S)SC1(C(=O)O)CCCCC1.CCN(CC)C(C)=S.Cl.O=C1CCCCC1.[Na+].[OH-]
InChIInChI=1S/C12H21NO2S2.C6H13NS.C6H10O.CH4.ClH.Na.H2O/c1-3-13(4-2)11(16)17-12(10(14)15)8-6-5-7-9-12;1-4-7(5-2)6(3)8;7-6-4-2-1-3-5-6;;;;/h3-9H2,1-2H3,(H,14,15);4-5H2,1-3H3;1-5H2;1H4;1H;;1H2/q;;;;;+1;/p-1
InChIKeyVTWKUBAMXTXVFK-UHFFFAOYSA-M
MW597.33 g/mol
LogP4.21
Rot. Bonds6

About sodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride

sodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride (PubChem CID 159417587) has the molecular formula C25H50ClN2NaO4S3 and a molecular weight of 597.33 g/mol. Its IUPAC name is sodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride
PubChem CID159417587
Molecular FormulaC25H50ClN2NaO4S3
Molecular Weight597.33 g/mol
Exact Mass596.25
IUPAC Namesodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride
SMILESC.CCN(CC)C(=S)SC1(C(=O)O)CCCCC1.CCN(CC)C(C)=S.Cl.O=C1CCCCC1.[Na+].[OH-]
InChIInChI=1S/C12H21NO2S2.C6H13NS.C6H10O.CH4.ClH.Na.H2O/c1-3-13(4-2)11(16)17-12(10(14)15)8-6-5-7-9-12;1-4-7(5-2)6(3)8;7-6-4-2-1-3-5-6;;;;/h3-9H2,1-2H3,(H,14,15);4-5H2,1-3H3;1-5H2;1H4;1H;;1H2/q;;;;;+1;/p-1
InChIKeyVTWKUBAMXTXVFK-UHFFFAOYSA-M
XLogP4.21
TPSA90.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride?
The IUPAC name of sodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride (CID 159417587) is sodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride.
What is the SMILES notation for sodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride?
The canonical SMILES for sodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride is C.CCN(CC)C(=S)SC1(C(=O)O)CCCCC1.CCN(CC)C(C)=S.Cl.O=C1CCCCC1.[Na+].[OH-].
What is the InChIKey of sodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride?
The InChIKey is VTWKUBAMXTXVFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21NO2S2.C6H13NS.C6H10O.CH4.ClH.Na.H2O/c1-3-13(4-2)11(16)17-12(10(14)15)8-6-5-7-9-12;1-4-7(5-2)6(3)8;7-6-4-2-1-3-5-6;;;;/h3-9H2,1-2H3,(H,14,15);4-5H2,1-3H3;1-5H2;1H4;1H;;1H2/q;;;;;+1;/p-1.
What are the key properties of sodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride?
sodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride has a molecular weight of 597.33 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride is sourced from PubChem (CID 159417587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).