cyclohepta-1,5-dien-1-yl N-methylpropanimidothioate

C11H17NS — CID 166814639

IUPACcyclohepta-1,5-dien-1-yl N-methylpropanimidothioate
SMILESCC/C(=N\C)SC1=CCCC=CC1
InChIInChI=1S/C11H17NS/c1-3-11(12-2)13-10-8-6-4-5-7-9-10/h4,6,9H,3,5,7-8H2,1-2H3/b12-11+
InChIKeyQWEGWSNMDSHWNO-VAWYXSNFSA-N
MW195.33 g/mol
LogP3.78
Rot. Bonds2

About cyclohepta-1,5-dien-1-yl N-methylpropanimidothioate

cyclohepta-1,5-dien-1-yl N-methylpropanimidothioate (PubChem CID 166814639) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is cyclohepta-1,5-dien-1-yl N-methylpropanimidothioate.

Molecular Properties

Compound Namecyclohepta-1,5-dien-1-yl N-methylpropanimidothioate
PubChem CID166814639
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Namecyclohepta-1,5-dien-1-yl N-methylpropanimidothioate
SMILESCC/C(=N\C)SC1=CCCC=CC1
InChIInChI=1S/C11H17NS/c1-3-11(12-2)13-10-8-6-4-5-7-9-10/h4,6,9H,3,5,7-8H2,1-2H3/b12-11+
InChIKeyQWEGWSNMDSHWNO-VAWYXSNFSA-N
XLogP3.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.78
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,5-dien-1-yl N-methylpropanimidothioate?
The IUPAC name of cyclohepta-1,5-dien-1-yl N-methylpropanimidothioate (CID 166814639) is cyclohepta-1,5-dien-1-yl N-methylpropanimidothioate.
What is the SMILES notation for cyclohepta-1,5-dien-1-yl N-methylpropanimidothioate?
The canonical SMILES for cyclohepta-1,5-dien-1-yl N-methylpropanimidothioate is CC/C(=N\C)SC1=CCCC=CC1.
What is the InChIKey of cyclohepta-1,5-dien-1-yl N-methylpropanimidothioate?
The InChIKey is QWEGWSNMDSHWNO-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H17NS/c1-3-11(12-2)13-10-8-6-4-5-7-9-10/h4,6,9H,3,5,7-8H2,1-2H3/b12-11+.
What are the key properties of cyclohepta-1,5-dien-1-yl N-methylpropanimidothioate?
cyclohepta-1,5-dien-1-yl N-methylpropanimidothioate has a molecular weight of 195.33 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,5-dien-1-yl N-methylpropanimidothioate is sourced from PubChem (CID 166814639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).