1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane

C24H41FN2OS — CID 142360116

IUPAC1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane
SMILESCC1CC1.CCCCC(=O)CNCCCCCCSNC(C)c1ccc(F)cc1
InChIInChI=1S/C20H33FN2OS.C4H8/c1-3-4-9-20(24)16-22-14-7-5-6-8-15-25-23-17(2)18-10-12-19(21)13-11-18;1-4-2-3-4/h10-13,17,22-23H,3-9,14-16H2,1-2H3;4H,2-3H2,1H3
InChIKeyOOPVWBIWTLRSPG-UHFFFAOYSA-N
MW424.67 g/mol
LogP6.45
Rot. Bonds15

About 1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane

1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane (PubChem CID 142360116) has the molecular formula C24H41FN2OS and a molecular weight of 424.67 g/mol. Its IUPAC name is 1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane.

Molecular Properties

Compound Name1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane
PubChem CID142360116
Molecular FormulaC24H41FN2OS
Molecular Weight424.67 g/mol
Exact Mass424.29
IUPAC Name1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane
SMILESCC1CC1.CCCCC(=O)CNCCCCCCSNC(C)c1ccc(F)cc1
InChIInChI=1S/C20H33FN2OS.C4H8/c1-3-4-9-20(24)16-22-14-7-5-6-8-15-25-23-17(2)18-10-12-19(21)13-11-18;1-4-2-3-4/h10-13,17,22-23H,3-9,14-16H2,1-2H3;4H,2-3H2,1H3
InChIKeyOOPVWBIWTLRSPG-UHFFFAOYSA-N
XLogP6.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]-N-methylacetamide
CID 18703834
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]-N-methylacetamide
CID 54518859
2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 58000320
(3S)-5-methylsulfanyl-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentan-2-one
CID 59609049
1-cyclopropyl-2-[(3E)-3-[2-(dipropylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 89297447
1-Cyclopropyl-2-(ethylamino)-2-(2-fluorophenyl)ethanone
CID 139306343
1-Cyclopropyl-2-(2-fluorophenyl)-2-(3-sulfanylbut-3-enylamino)ethanone
CID 139306344
1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 143337515
1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 143337518
1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 143337526
1-cyclopropyl-2-[(3E)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 143337529
1-Cyclopropyl-2-(2-fluorophenyl)-2-(propylamino)ethanone
CID 158333161

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane?
The IUPAC name of 1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane (CID 142360116) is 1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane.
What is the SMILES notation for 1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane?
The canonical SMILES for 1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane is CC1CC1.CCCCC(=O)CNCCCCCCSNC(C)c1ccc(F)cc1.
What is the InChIKey of 1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane?
The InChIKey is OOPVWBIWTLRSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN2OS.C4H8/c1-3-4-9-20(24)16-22-14-7-5-6-8-15-25-23-17(2)18-10-12-19(21)13-11-18;1-4-2-3-4/h10-13,17,22-23H,3-9,14-16H2,1-2H3;4H,2-3H2,1H3.
What are the key properties of 1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane?
1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane has a molecular weight of 424.67 g/mol, XLogP of 6.45, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane is sourced from PubChem (CID 142360116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).