methyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate

C17H19Cl2NS — CID 143946305

IUPACmethyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate
SMILESC=C(Cl)C(=C(CC)CC)/C(=N/C1=C=CC=C(Cl)C=C1)SC
InChIInChI=1S/C17H19Cl2NS/c1-5-13(6-2)16(12(3)18)17(21-4)20-15-9-7-8-14(19)10-11-15/h7-8,10-11H,3,5-6H2,1-2,4H3/b20-17-
InChIKeyYGZDNADIQJURHW-JZJYNLBNSA-N
MW340.32 g/mol
LogP6.35
Rot. Bonds5

About methyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate

methyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate (PubChem CID 143946305) has the molecular formula C17H19Cl2NS and a molecular weight of 340.32 g/mol. Its IUPAC name is methyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate.

Molecular Properties

Compound Namemethyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate
PubChem CID143946305
Molecular FormulaC17H19Cl2NS
Molecular Weight340.32 g/mol
Exact Mass339.06
IUPAC Namemethyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate
SMILESC=C(Cl)C(=C(CC)CC)/C(=N/C1=C=CC=C(Cl)C=C1)SC
InChIInChI=1S/C17H19Cl2NS/c1-5-13(6-2)16(12(3)18)17(21-4)20-15-9-7-8-14(19)10-11-15/h7-8,10-11H,3,5-6H2,1-2,4H3/b20-17-
InChIKeyYGZDNADIQJURHW-JZJYNLBNSA-N
XLogP6.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.32
LogP ≤ 56.35
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate
CID 142044075

Frequently Asked Questions

What is the IUPAC name of methyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate?
The IUPAC name of methyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate (CID 143946305) is methyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate.
What is the SMILES notation for methyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate?
The canonical SMILES for methyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate is C=C(Cl)C(=C(CC)CC)/C(=N/C1=C=CC=C(Cl)C=C1)SC.
What is the InChIKey of methyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate?
The InChIKey is YGZDNADIQJURHW-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H19Cl2NS/c1-5-13(6-2)16(12(3)18)17(21-4)20-15-9-7-8-14(19)10-11-15/h7-8,10-11H,3,5-6H2,1-2,4H3/b20-17-.
What are the key properties of methyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate?
methyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate has a molecular weight of 340.32 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate is sourced from PubChem (CID 143946305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).