methyl carbamimidothioate sulfate

C2H6N2O4S2-2 — CID 21115369

IUPACmethyl carbamimidothioate sulfate
SMILESO=S(=O)([O-])[O-].[H]/N=C(/N)SC
InChIInChI=1S/C2H6N2S.H2O4S/c1-5-2(3)4;1-5(2,3)4/h1H3,(H3,3,4);(H2,1,2,3,4)/p-2
InChIKeyNNBBQNFHCVVQHZ-UHFFFAOYSA-L
MW186.21 g/mol
LogP-1.10
Rot. Bonds

About methyl carbamimidothioate sulfate

methyl carbamimidothioate sulfate (PubChem CID 21115369) has the molecular formula C2H6N2O4S2-2 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl carbamimidothioate sulfate.

Molecular Properties

Compound Namemethyl carbamimidothioate sulfate
PubChem CID21115369
Molecular FormulaC2H6N2O4S2-2
Molecular Weight186.21 g/mol
Exact Mass185.98
IUPAC Namemethyl carbamimidothioate sulfate
SMILESO=S(=O)([O-])[O-].[H]/N=C(/N)SC
InChIInChI=1S/C2H6N2S.H2O4S/c1-5-2(3)4;1-5(2,3)4/h1H3,(H3,3,4);(H2,1,2,3,4)/p-2
InChIKeyNNBBQNFHCVVQHZ-UHFFFAOYSA-L
XLogP-1.10
TPSA130.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

methanol;methyl carbamimidothioate
CID 174859349
formic acid;methyl carbamimidothioate
CID 174666665
methyl carbamimidothioate;methyl dihydrogen phosphate
CID 71427265
sodium;ethyl carbamimidate;hydrogen sulfate
CID 23671747
2-methylsulfonylethyl carbamimidothioate
CID 3799956
ethyl carbamimidate;hydrogen sulfate;hydron
CID 173067912
bis(4-methylpiperazine-1-carboximidamide);sulfate
CID 20848838
2-ethylsulfonylethenyl carbamimidothioate
CID 2827191
(4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid
CID 45048013
bis(piperidine-1-carboximidamide);sulfate
CID 176520873
piperidine-1-carboximidamide sulfate
CID 19705071
azanium;urea;disulfate
CID 23111519

Frequently Asked Questions

What is the IUPAC name of methyl carbamimidothioate sulfate?
The IUPAC name of methyl carbamimidothioate sulfate (CID 21115369) is methyl carbamimidothioate sulfate.
What is the SMILES notation for methyl carbamimidothioate sulfate?
The canonical SMILES for methyl carbamimidothioate sulfate is O=S(=O)([O-])[O-].[H]/N=C(/N)SC.
What is the InChIKey of methyl carbamimidothioate sulfate?
The InChIKey is NNBBQNFHCVVQHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H6N2S.H2O4S/c1-5-2(3)4;1-5(2,3)4/h1H3,(H3,3,4);(H2,1,2,3,4)/p-2.
What are the key properties of methyl carbamimidothioate sulfate?
methyl carbamimidothioate sulfate has a molecular weight of 186.21 g/mol, XLogP of -1.10, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl carbamimidothioate sulfate is sourced from PubChem (CID 21115369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).