methyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate

C5H11N3S — CID 121389053

IUPACmethyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate
SMILESC/C=N/N/C(=N/C)SC
InChIInChI=1S/C5H11N3S/c1-4-7-8-5(6-2)9-3/h4H,1-3H3,(H,6,8)/b7-4+
InChIKeyHAICTTWOFDYWGL-QPJJXVBHSA-N
MW145.23 g/mol
LogP0.93
Rot. Bonds1

About methyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate

methyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate (PubChem CID 121389053) has the molecular formula C5H11N3S and a molecular weight of 145.23 g/mol. Its IUPAC name is methyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate
PubChem CID121389053
Molecular FormulaC5H11N3S
Molecular Weight145.23 g/mol
Exact Mass145.07
IUPAC Namemethyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate
SMILESC/C=N/N/C(=N/C)SC
InChIInChI=1S/C5H11N3S/c1-4-7-8-5(6-2)9-3/h4H,1-3H3,(H,6,8)/b7-4+
InChIKeyHAICTTWOFDYWGL-QPJJXVBHSA-N
XLogP0.93
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate?
The IUPAC name of methyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate (CID 121389053) is methyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate.
What is the SMILES notation for methyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate?
The canonical SMILES for methyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate is C/C=N/N/C(=N/C)SC.
What is the InChIKey of methyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate?
The InChIKey is HAICTTWOFDYWGL-QPJJXVBHSA-N. The full InChI is InChI=1S/C5H11N3S/c1-4-7-8-5(6-2)9-3/h4H,1-3H3,(H,6,8)/b7-4+.
What are the key properties of methyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate?
methyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate has a molecular weight of 145.23 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-ethylideneamino]-N'-methylcarbamimidothioate is sourced from PubChem (CID 121389053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).