(N'-methylcarbamimidoyl) methanimidothioate

C3H7N3S — CID 89101765

IUPAC(N'-methylcarbamimidoyl) methanimidothioate
SMILES[H]/N=C/S/C(N)=N/C
InChIInChI=1S/C3H7N3S/c1-6-3(5)7-2-4/h2,4H,1H3,(H2,5,6)/b4-2+
InChIKeyGWQXLUFMNRMVAJ-DUXPYHPUSA-N
MW117.18 g/mol
LogP0.27
Rot. Bonds1

About (N'-methylcarbamimidoyl) methanimidothioate

(N'-methylcarbamimidoyl) methanimidothioate (PubChem CID 89101765) has the molecular formula C3H7N3S and a molecular weight of 117.18 g/mol. Its IUPAC name is (N'-methylcarbamimidoyl) methanimidothioate.

Molecular Properties

Compound Name(N'-methylcarbamimidoyl) methanimidothioate
PubChem CID89101765
Molecular FormulaC3H7N3S
Molecular Weight117.18 g/mol
Exact Mass117.04
IUPAC Name(N'-methylcarbamimidoyl) methanimidothioate
SMILES[H]/N=C/S/C(N)=N/C
InChIInChI=1S/C3H7N3S/c1-6-3(5)7-2-4/h2,4H,1H3,(H2,5,6)/b4-2+
InChIKeyGWQXLUFMNRMVAJ-DUXPYHPUSA-N
XLogP0.27
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.18
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (N'-methylcarbamimidoyl) methanimidothioate?
The IUPAC name of (N'-methylcarbamimidoyl) methanimidothioate (CID 89101765) is (N'-methylcarbamimidoyl) methanimidothioate.
What is the SMILES notation for (N'-methylcarbamimidoyl) methanimidothioate?
The canonical SMILES for (N'-methylcarbamimidoyl) methanimidothioate is [H]/N=C/S/C(N)=N/C.
What is the InChIKey of (N'-methylcarbamimidoyl) methanimidothioate?
The InChIKey is GWQXLUFMNRMVAJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C3H7N3S/c1-6-3(5)7-2-4/h2,4H,1H3,(H2,5,6)/b4-2+.
What are the key properties of (N'-methylcarbamimidoyl) methanimidothioate?
(N'-methylcarbamimidoyl) methanimidothioate has a molecular weight of 117.18 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (N'-methylcarbamimidoyl) methanimidothioate is sourced from PubChem (CID 89101765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).