methyl N'-(2-aminoethanethioyl)carbamimidothioate

C4H9N3S2 — CID 166686871

IUPACmethyl N'-(2-aminoethanethioyl)carbamimidothioate
SMILESCS/C(N)=N\C(=S)CN
InChIInChI=1S/C4H9N3S2/c1-9-4(6)7-3(8)2-5/h2,5H2,1H3,(H2,6,7,8)
InChIKeyFVNQOAWHKQRLNU-UHFFFAOYSA-N
MW163.27 g/mol
LogP-0.05
Rot. Bonds1

About methyl N'-(2-aminoethanethioyl)carbamimidothioate

methyl N'-(2-aminoethanethioyl)carbamimidothioate (PubChem CID 166686871) has the molecular formula C4H9N3S2 and a molecular weight of 163.27 g/mol. Its IUPAC name is methyl N'-(2-aminoethanethioyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-aminoethanethioyl)carbamimidothioate
PubChem CID166686871
Molecular FormulaC4H9N3S2
Molecular Weight163.27 g/mol
Exact Mass163.02
IUPAC Namemethyl N'-(2-aminoethanethioyl)carbamimidothioate
SMILESCS/C(N)=N\C(=S)CN
InChIInChI=1S/C4H9N3S2/c1-9-4(6)7-3(8)2-5/h2,5H2,1H3,(H2,6,7,8)
InChIKeyFVNQOAWHKQRLNU-UHFFFAOYSA-N
XLogP-0.05
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.27
LogP ≤ 5-0.05
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(2-aminoethanethioyl)carbamimidothioate?
The IUPAC name of methyl N'-(2-aminoethanethioyl)carbamimidothioate (CID 166686871) is methyl N'-(2-aminoethanethioyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(2-aminoethanethioyl)carbamimidothioate?
The canonical SMILES for methyl N'-(2-aminoethanethioyl)carbamimidothioate is CS/C(N)=N\C(=S)CN.
What is the InChIKey of methyl N'-(2-aminoethanethioyl)carbamimidothioate?
The InChIKey is FVNQOAWHKQRLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3S2/c1-9-4(6)7-3(8)2-5/h2,5H2,1H3,(H2,6,7,8).
What are the key properties of methyl N'-(2-aminoethanethioyl)carbamimidothioate?
methyl N'-(2-aminoethanethioyl)carbamimidothioate has a molecular weight of 163.27 g/mol, XLogP of -0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-aminoethanethioyl)carbamimidothioate is sourced from PubChem (CID 166686871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).