methyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate

C10H13NS — CID 143728437

IUPACmethyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate
SMILESCS/C(C)=N/C1=CC2CC2C=C1
InChIInChI=1S/C10H13NS/c1-7(12-2)11-10-4-3-8-5-9(8)6-10/h3-4,6,8-9H,5H2,1-2H3/b11-7+
InChIKeyDJZJRNRQWZRVFF-YRNVUSSQSA-N
MW179.29 g/mol
LogP2.86
Rot. Bonds1

About methyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate

methyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate (PubChem CID 143728437) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is methyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate.

Molecular Properties

Compound Namemethyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate
PubChem CID143728437
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Namemethyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate
SMILESCS/C(C)=N/C1=CC2CC2C=C1
InChIInChI=1S/C10H13NS/c1-7(12-2)11-10-4-3-8-5-9(8)6-10/h3-4,6,8-9H,5H2,1-2H3/b11-7+
InChIKeyDJZJRNRQWZRVFF-YRNVUSSQSA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.86
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

3-methylbicyclo[4.1.0]hepta-2,4-diene
CID 123395946
N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine
CID 143038917
N-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]acetamide;molecular hydrogen
CID 142172537
ethane;3-(2-methyl-1-phenylprop-1-enyl)bicyclo[4.1.0]hepta-2,4-diene
CID 143920230
3-bicyclo[4.1.0]hepta-2,4-dienyl(phenyl)methanone
CID 143087157
3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene
CID 163529142
3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate
CID 170712319
N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine
CID 143038916
3-[2-[4-(4-methylphenyl)phenyl]prop-1-enyl]bicyclo[4.1.0]hepta-2,4-diene
CID 143126378
ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone
CID 142276351
(1R,2S,5R,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626620
(1R,2S,5S,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626622

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate?
The IUPAC name of methyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate (CID 143728437) is methyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate.
What is the SMILES notation for methyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate?
The canonical SMILES for methyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate is CS/C(C)=N/C1=CC2CC2C=C1.
What is the InChIKey of methyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate?
The InChIKey is DJZJRNRQWZRVFF-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H13NS/c1-7(12-2)11-10-4-3-8-5-9(8)6-10/h3-4,6,8-9H,5H2,1-2H3/b11-7+.
What are the key properties of methyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate?
methyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate has a molecular weight of 179.29 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate is sourced from PubChem (CID 143728437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).