fluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate

C15H21FN2S — CID 156543742

IUPACfluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate
SMILES[H]/N=C(\N=C(/C)SF)c1ccc(CCCCCC)cc1
InChIInChI=1S/C15H21FN2S/c1-3-4-5-6-7-13-8-10-14(11-9-13)15(17)18-12(2)19-16/h8-11,17H,3-7H2,1-2H3/b17-15-,18-12+
InChIKeyKTCDLIMJECRBRX-HPDCVMNCSA-N
MW280.41 g/mol
LogP5.17
Rot. Bonds6

About fluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate

fluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate (PubChem CID 156543742) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is fluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate.

Molecular Properties

Compound Namefluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate
PubChem CID156543742
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Namefluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate
SMILES[H]/N=C(\N=C(/C)SF)c1ccc(CCCCCC)cc1
InChIInChI=1S/C15H21FN2S/c1-3-4-5-6-7-13-8-10-14(11-9-13)15(17)18-12(2)19-16/h8-11,17H,3-7H2,1-2H3/b17-15-,18-12+
InChIKeyKTCDLIMJECRBRX-HPDCVMNCSA-N
XLogP5.17
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
1-butyl-4-nonylbenzene
CID 59545302
1-(4-pentylphenyl)ethanethione
CID 145379251
1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene
CID 101164574
5-[4-(4-pentylphenyl)phenyl]pentan-2-imine
CID 170077032
2-[1-(4-heptylphenyl)ethylideneamino]guanidine
CID 90836565
N-(2-amino-2-iminoethyl)-4-octylbenzamide
CID 44544128
CID 59957588
CID 59957588
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053
ethane;1-(4-heptylphenyl)ethanimine;1-(4-methylphenyl)sulfanylethanethiol
CID 144542006
1-ethyl-4-octacosylbenzene
CID 175218304

Frequently Asked Questions

What is the IUPAC name of fluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate?
The IUPAC name of fluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate (CID 156543742) is fluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate.
What is the SMILES notation for fluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate?
The canonical SMILES for fluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate is [H]/N=C(\N=C(/C)SF)c1ccc(CCCCCC)cc1.
What is the InChIKey of fluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate?
The InChIKey is KTCDLIMJECRBRX-HPDCVMNCSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-3-4-5-6-7-13-8-10-14(11-9-13)15(17)18-12(2)19-16/h8-11,17H,3-7H2,1-2H3/b17-15-,18-12+.
What are the key properties of fluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate?
fluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate has a molecular weight of 280.41 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro N-(4-hexylbenzenecarboximidoyl)ethanimidothioate is sourced from PubChem (CID 156543742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).