hex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate

C17H25NS — CID 123933451

IUPAChex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate
SMILESCCC=C(CC)S/C(=N\C)C1=CC=CC(CC)C=C1
InChIInChI=1S/C17H25NS/c1-5-9-16(7-3)19-17(18-4)15-11-8-10-14(6-2)12-13-15/h8-14H,5-7H2,1-4H3/b16-9?,18-17-
InChIKeyZPPMDVFASBSFKX-LCGQGLTPSA-N
MW275.46 g/mol
LogP5.53
Rot. Bonds5

About hex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate

hex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate (PubChem CID 123933451) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is hex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate.

Molecular Properties

Compound Namehex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate
PubChem CID123933451
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC Namehex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate
SMILESCCC=C(CC)S/C(=N\C)C1=CC=CC(CC)C=C1
InChIInChI=1S/C17H25NS/c1-5-9-16(7-3)19-17(18-4)15-11-8-10-14(6-2)12-13-15/h8-14H,5-7H2,1-4H3/b16-9?,18-17-
InChIKeyZPPMDVFASBSFKX-LCGQGLTPSA-N
XLogP5.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.46
LogP ≤ 55.53
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'}

Analyze hex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-but-2-ene;ethane;(3Z)-3-ethylidene-N,4,5-trimethylthiophen-2-imine
CID 143718092
(3E)-N-ethyl-5-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine
CID 153342788
ethane;(3E)-N-ethyl-5-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine
CID 168228224
N-ethyl-5-propan-2-yl-3-propan-2-ylidenethiophen-2-imine
CID 169902110
(3E)-N-ethyl-5-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine
CID 172242068
[(Z)-but-2-en-2-yl] N-methyl-2-propan-2-ylidenehex-5-enimidothioate
CID 173747000
(3Z)-N,4-dimethyl-3-(4-methylpent-1-en-3-ylidene)thiophen-2-imine
CID 174202939

Frequently Asked Questions

What is the IUPAC name of hex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate?
The IUPAC name of hex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate (CID 123933451) is hex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate.
What is the SMILES notation for hex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate?
The canonical SMILES for hex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate is CCC=C(CC)S/C(=N\C)C1=CC=CC(CC)C=C1.
What is the InChIKey of hex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate?
The InChIKey is ZPPMDVFASBSFKX-LCGQGLTPSA-N. The full InChI is InChI=1S/C17H25NS/c1-5-9-16(7-3)19-17(18-4)15-11-8-10-14(6-2)12-13-15/h8-14H,5-7H2,1-4H3/b16-9?,18-17-.
What are the key properties of hex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate?
hex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate has a molecular weight of 275.46 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-en-3-yl 5-ethyl-N-methylcyclohepta-1,3,6-triene-1-carboximidothioate is sourced from PubChem (CID 123933451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).