potassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate

C7H23KN4S2 — CID 159293248

IUPACpotassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate
SMILESC/N=C(/N)SC.CC.CN.N#C[S-].[H][2H].[H][2H].[K+]
InChIInChI=1S/C3H8N2S.C2H6.CHNS.CH5N.K.2H2/c1-5-3(4)6-2;1-2;2-1-3;1-2;;;/h1-2H3,(H2,4,5);1-2H3;3H;2H2,1H3;;2*1H/q;;;;+1;;/p-1/i;;;;;2*1+1
InChIKeyLAJVDNJZKDYYOQ-DCNNUKNSSA-M
MW268.53 g/mol
LogP-1.59
Rot. Bonds

About potassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate

potassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate (PubChem CID 159293248) has the molecular formula C7H23KN4S2 and a molecular weight of 268.53 g/mol. Its IUPAC name is potassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate.

Molecular Properties

Compound Namepotassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate
PubChem CID159293248
Molecular FormulaC7H23KN4S2
Molecular Weight268.53 g/mol
Exact Mass268.11
IUPAC Namepotassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate
SMILESC/N=C(/N)SC.CC.CN.N#C[S-].[H][2H].[H][2H].[K+]
InChIInChI=1S/C3H8N2S.C2H6.CHNS.CH5N.K.2H2/c1-5-3(4)6-2;1-2;2-1-3;1-2;;;/h1-2H3,(H2,4,5);1-2H3;3H;2H2,1H3;;2*1H/q;;;;+1;;/p-1/i;;;;;2*1+1
InChIKeyLAJVDNJZKDYYOQ-DCNNUKNSSA-M
XLogP-1.59
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.53
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N'-methylcarbamimidoyl fluoride
CID 141017236
potassium;diaminomethylideneazanium;thiocyanate;hydrochloride
CID 135837529
tripotassium;trithiocyanate
CID 155294636
ethane;2-methylguanidine;molecular hydrogen
CID 142083082
methyl N'-sulfamoylcarbamimidothioate
CID 86147614
1-cyano-1,2-dimethylguanidine
CID 21023741
methyl N'-(dihydroxyamino)carbamimidothioate
CID 4542680
hydron;methyl N'-aminocarbamimidothioate;iodide
CID 90229300
CID 118168702
CID 118168702
methylamino N'-methylcarbamimidothioate
CID 174757992
methyl N'-carbamothioylcarbamimidothioate
CID 11744796
ethane;methane;2-methylguanidine
CID 159190146

Frequently Asked Questions

What is the IUPAC name of potassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate?
The IUPAC name of potassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate (CID 159293248) is potassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate.
What is the SMILES notation for potassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate?
The canonical SMILES for potassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate is C/N=C(/N)SC.CC.CN.N#C[S-].[H][2H].[H][2H].[K+].
What is the InChIKey of potassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate?
The InChIKey is LAJVDNJZKDYYOQ-DCNNUKNSSA-M. The full InChI is InChI=1S/C3H8N2S.C2H6.CHNS.CH5N.K.2H2/c1-5-3(4)6-2;1-2;2-1-3;1-2;;;/h1-2H3,(H2,4,5);1-2H3;3H;2H2,1H3;;2*1H/q;;;;+1;;/p-1/i;;;;;2*1+1.
What are the key properties of potassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate?
potassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate has a molecular weight of 268.53 g/mol, XLogP of -1.59, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;deuterium monohydride;ethane;methanamine;methyl N'-methylcarbamimidothioate;thiocyanate is sourced from PubChem (CID 159293248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).