[(E)-but-1-enyl] N-methylethanimidothioate

C7H13NS — CID 142855409

IUPAC[(E)-but-1-enyl] N-methylethanimidothioate
SMILESCC/C=C/S/C(C)=N/C
InChIInChI=1S/C7H13NS/c1-4-5-6-9-7(2)8-3/h5-6H,4H2,1-3H3/b6-5+,8-7+
InChIKeySOSYMFYBQYDBQQ-BSWSSELBSA-N
MW143.25 g/mol
LogP2.69
Rot. Bonds2

About [(E)-but-1-enyl] N-methylethanimidothioate

[(E)-but-1-enyl] N-methylethanimidothioate (PubChem CID 142855409) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is [(E)-but-1-enyl] N-methylethanimidothioate.

Molecular Properties

Compound Name[(E)-but-1-enyl] N-methylethanimidothioate
PubChem CID142855409
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name[(E)-but-1-enyl] N-methylethanimidothioate
SMILESCC/C=C/S/C(C)=N/C
InChIInChI=1S/C7H13NS/c1-4-5-6-9-7(2)8-3/h5-6H,4H2,1-3H3/b6-5+,8-7+
InChIKeySOSYMFYBQYDBQQ-BSWSSELBSA-N
XLogP2.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
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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Related Compounds

N-propan-2-yl-3H-thiophen-2-imine
CID 67744151
[(E)-prop-1-enyl] N-methylethanimidothioate
CID 89266207
methyl N-methylbut-3-enimidothioate
CID 91074924
methyl N-methylprop-2-enimidothioate
CID 91101058
N-methyl-3H-thiophen-2-imine
CID 123424228
methyl N-methylbut-2-enimidothioate
CID 123791195
2-Methyl-4,5-dihydro-1,3-thiazepine
CID 123811223
prop-1-enyl N-methylethanimidothioate
CID 124034581
pent-4-en-2-yl N-ethylethanimidothioate
CID 126621407
4-ethyl-2-methyl-4H-1,3-thiazine
CID 126757121
[(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate
CID 134353732
[(E)-2-methylbut-1-enyl] N-methylethanimidothioate
CID 137419322

Frequently Asked Questions

What is the IUPAC name of [(E)-but-1-enyl] N-methylethanimidothioate?
The IUPAC name of [(E)-but-1-enyl] N-methylethanimidothioate (CID 142855409) is [(E)-but-1-enyl] N-methylethanimidothioate.
What is the SMILES notation for [(E)-but-1-enyl] N-methylethanimidothioate?
The canonical SMILES for [(E)-but-1-enyl] N-methylethanimidothioate is CC/C=C/S/C(C)=N/C.
What is the InChIKey of [(E)-but-1-enyl] N-methylethanimidothioate?
The InChIKey is SOSYMFYBQYDBQQ-BSWSSELBSA-N. The full InChI is InChI=1S/C7H13NS/c1-4-5-6-9-7(2)8-3/h5-6H,4H2,1-3H3/b6-5+,8-7+.
What are the key properties of [(E)-but-1-enyl] N-methylethanimidothioate?
[(E)-but-1-enyl] N-methylethanimidothioate has a molecular weight of 143.25 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-1-enyl] N-methylethanimidothioate is sourced from PubChem (CID 142855409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).