(2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol

C16H22FNS — CID 155197663

IUPAC(2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol
SMILESC=C/C(=C\C=C(/C)S)C1=CCC(N(C)CCF)C=C1
InChIInChI=1S/C16H22FNS/c1-4-14(6-5-13(2)19)15-7-9-16(10-8-15)18(3)12-11-17/h4-9,16,19H,1,10-12H2,2-3H3/b13-5+,14-6+
InChIKeySOHOUYJIEWSMPW-ACFHMISVSA-N
MW279.42 g/mol
LogP4.09
Rot. Bonds6

About (2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol

(2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol (PubChem CID 155197663) has the molecular formula C16H22FNS and a molecular weight of 279.42 g/mol. Its IUPAC name is (2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol.

Molecular Properties

Compound Name(2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol
PubChem CID155197663
Molecular FormulaC16H22FNS
Molecular Weight279.42 g/mol
Exact Mass279.15
IUPAC Name(2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol
SMILESC=C/C(=C\C=C(/C)S)C1=CCC(N(C)CCF)C=C1
InChIInChI=1S/C16H22FNS/c1-4-14(6-5-13(2)19)15-7-9-16(10-8-15)18(3)12-11-17/h4-9,16,19H,1,10-12H2,2-3H3/b13-5+,14-6+
InChIKeySOHOUYJIEWSMPW-ACFHMISVSA-N
XLogP4.09
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol?
The IUPAC name of (2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol (CID 155197663) is (2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol.
What is the SMILES notation for (2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol?
The canonical SMILES for (2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol is C=C/C(=C\C=C(/C)S)C1=CCC(N(C)CCF)C=C1.
What is the InChIKey of (2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol?
The InChIKey is SOHOUYJIEWSMPW-ACFHMISVSA-N. The full InChI is InChI=1S/C16H22FNS/c1-4-14(6-5-13(2)19)15-7-9-16(10-8-15)18(3)12-11-17/h4-9,16,19H,1,10-12H2,2-3H3/b13-5+,14-6+.
What are the key properties of (2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol?
(2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol has a molecular weight of 279.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[4-[2-fluoroethyl(methyl)amino]cyclohexa-1,5-dien-1-yl]hepta-2,4,6-triene-2-thiol is sourced from PubChem (CID 155197663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).