methyl carbamimidothioate;methyl dihydrogen phosphate

C3H11N2O4PS — CID 71427265

IUPACmethyl carbamimidothioate;methyl dihydrogen phosphate
SMILESCOP(=O)(O)O.[H]/N=C(/N)SC
InChIInChI=1S/C2H6N2S.CH5O4P/c1-5-2(3)4;1-5-6(2,3)4/h1H3,(H3,3,4);1H3,(H2,2,3,4)
InChIKeyIAHYQQJTMPZKTK-UHFFFAOYSA-N
MW202.17 g/mol
LogP-0.03
Rot. Bonds1

About methyl carbamimidothioate;methyl dihydrogen phosphate

methyl carbamimidothioate;methyl dihydrogen phosphate (PubChem CID 71427265) has the molecular formula C3H11N2O4PS and a molecular weight of 202.17 g/mol. Its IUPAC name is methyl carbamimidothioate;methyl dihydrogen phosphate.

Molecular Properties

Compound Namemethyl carbamimidothioate;methyl dihydrogen phosphate
PubChem CID71427265
Molecular FormulaC3H11N2O4PS
Molecular Weight202.17 g/mol
Exact Mass202.02
IUPAC Namemethyl carbamimidothioate;methyl dihydrogen phosphate
SMILESCOP(=O)(O)O.[H]/N=C(/N)SC
InChIInChI=1S/C2H6N2S.CH5O4P/c1-5-2(3)4;1-5-6(2,3)4/h1H3,(H3,3,4);1H3,(H2,2,3,4)
InChIKeyIAHYQQJTMPZKTK-UHFFFAOYSA-N
XLogP-0.03
TPSA116.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methanol;methyl carbamimidothioate
CID 174859349
methyl carbamimidothioate sulfate
CID 21115369
carbanylium;methyl dihydrogen phosphate
CID 165007935
cobalt;methyl dihydrogen phosphate;nickel
CID 175031346
formaldehyde;bis(methyl dihydrogen phosphate)
CID 174780160
dipotassium;hydride;methyl dihydrogen phosphate
CID 174980148
N,N-dimethylmethanamine;methyl dihydrogen phosphate
CID 161217786
(carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid
CID 3057428
carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid
CID 4318478
acetonitrile;methyl dihydrogen phosphate
CID 161328274
diethylphosphorylmethyl carbamimidothioate;hydrochloride
CID 2840069
ethyl dihydrogen phosphate;trimethyl phosphate
CID 160912301

Frequently Asked Questions

What is the IUPAC name of methyl carbamimidothioate;methyl dihydrogen phosphate?
The IUPAC name of methyl carbamimidothioate;methyl dihydrogen phosphate (CID 71427265) is methyl carbamimidothioate;methyl dihydrogen phosphate.
What is the SMILES notation for methyl carbamimidothioate;methyl dihydrogen phosphate?
The canonical SMILES for methyl carbamimidothioate;methyl dihydrogen phosphate is COP(=O)(O)O.[H]/N=C(/N)SC.
What is the InChIKey of methyl carbamimidothioate;methyl dihydrogen phosphate?
The InChIKey is IAHYQQJTMPZKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N2S.CH5O4P/c1-5-2(3)4;1-5-6(2,3)4/h1H3,(H3,3,4);1H3,(H2,2,3,4).
What are the key properties of methyl carbamimidothioate;methyl dihydrogen phosphate?
methyl carbamimidothioate;methyl dihydrogen phosphate has a molecular weight of 202.17 g/mol, XLogP of -0.03, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl carbamimidothioate;methyl dihydrogen phosphate is sourced from PubChem (CID 71427265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).