fluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate

C21H30FNS — CID 167030762

IUPACfluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate
SMILESC=CCCC(CC)CCCc1ccc(C(=C)/N=C(\C)SF)cc1C
InChIInChI=1S/C21H30FNS/c1-6-8-10-19(7-2)11-9-12-20-13-14-21(15-16(20)3)17(4)23-18(5)24-22/h6,13-15,19H,1,4,7-12H2,2-3,5H3/b23-18+
InChIKeyJZXMFJVFAPBDAR-PTGBLXJZSA-N
MW347.54 g/mol
LogP7.32
Rot. Bonds10

About fluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate

fluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate (PubChem CID 167030762) has the molecular formula C21H30FNS and a molecular weight of 347.54 g/mol. Its IUPAC name is fluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate.

Molecular Properties

Compound Namefluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate
PubChem CID167030762
Molecular FormulaC21H30FNS
Molecular Weight347.54 g/mol
Exact Mass347.21
IUPAC Namefluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate
SMILESC=CCCC(CC)CCCc1ccc(C(=C)/N=C(\C)SF)cc1C
InChIInChI=1S/C21H30FNS/c1-6-8-10-19(7-2)11-9-12-20-13-14-21(15-16(20)3)17(4)23-18(5)24-22/h6,13-15,19H,1,4,7-12H2,2-3,5H3/b23-18+
InChIKeyJZXMFJVFAPBDAR-PTGBLXJZSA-N
XLogP7.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 57.32
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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Related Compounds

methyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate
CID 143876226
1-hept-6-enyl-2,4-dimethylbenzene
CID 91041017
4-but-1-en-2-yl-1-hexyl-2-methylbenzene
CID 142931159
1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea
CID 102416260
N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine
CID 129275940
4-ethyloctane;1-methyl-4-[(3E)-penta-1,3-dien-3-yl]-2-propylbenzene
CID 144921348
1-(3-but-3-enyl-4-butylphenyl)ethanone
CID 130327544
1-methyl-4-(2-methylidenebutyl)-2-pent-4-enylbenzene
CID 142803791
ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene
CID 167475125
1-(3-methyl-4-propylphenyl)ethanone
CID 118119464
5-(4-fluoro-2-methylphenyl)pentan-2-amine
CID 114349377
N-methyl-2-[2-(2,4,5-trimethylphenyl)ethyl]hex-5-en-1-amine
CID 139446991

Frequently Asked Questions

What is the IUPAC name of fluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate?
The IUPAC name of fluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate (CID 167030762) is fluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate.
What is the SMILES notation for fluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate?
The canonical SMILES for fluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate is C=CCCC(CC)CCCc1ccc(C(=C)/N=C(\C)SF)cc1C.
What is the InChIKey of fluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate?
The InChIKey is JZXMFJVFAPBDAR-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H30FNS/c1-6-8-10-19(7-2)11-9-12-20-13-14-21(15-16(20)3)17(4)23-18(5)24-22/h6,13-15,19H,1,4,7-12H2,2-3,5H3/b23-18+.
What are the key properties of fluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate?
fluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate has a molecular weight of 347.54 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate is sourced from PubChem (CID 167030762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).