methyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate

C7H14N2S — CID 144711519

IUPACmethyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate
SMILESC/C=C(\C)N/C(=N/C)SC
InChIInChI=1S/C7H14N2S/c1-5-6(2)9-7(8-3)10-4/h5H,1-4H3,(H,8,9)/b6-5+
InChIKeyUHMQMICPAGSTRL-AATRIKPKSA-N
MW158.27 g/mol
LogP1.85
Rot. Bonds1

About methyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate

methyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate (PubChem CID 144711519) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is methyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate
PubChem CID144711519
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Namemethyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate
SMILESC/C=C(\C)N/C(=N/C)SC
InChIInChI=1S/C7H14N2S/c1-5-6(2)9-7(8-3)10-4/h5H,1-4H3,(H,8,9)/b6-5+
InChIKeyUHMQMICPAGSTRL-AATRIKPKSA-N
XLogP1.85
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 methyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate?
The IUPAC name of methyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate (CID 144711519) is methyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate.
What is the SMILES notation for methyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate?
The canonical SMILES for methyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate is C/C=C(\C)N/C(=N/C)SC.
What is the InChIKey of methyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate?
The InChIKey is UHMQMICPAGSTRL-AATRIKPKSA-N. The full InChI is InChI=1S/C7H14N2S/c1-5-6(2)9-7(8-3)10-4/h5H,1-4H3,(H,8,9)/b6-5+.
What are the key properties of methyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate?
methyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate has a molecular weight of 158.27 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-but-2-en-2-yl]-N'-methylcarbamimidothioate is sourced from PubChem (CID 144711519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).