butan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate

C20H22FNOS — CID 90896044

IUPACbutan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate
SMILESCCC(C)O/C(C=CSc1ccc(F)cc1)=N/c1ccc(C)cc1
InChIInChI=1S/C20H22FNOS/c1-4-16(3)23-20(22-18-9-5-15(2)6-10-18)13-14-24-19-11-7-17(21)8-12-19/h5-14,16H,4H2,1-3H3/b14-13?,22-20+
InChIKeyAJIQHRRBANHTSA-LJDROAEUSA-N
MW343.47 g/mol
LogP6.29
Rot. Bonds6

About butan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate

butan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate (PubChem CID 90896044) has the molecular formula C20H22FNOS and a molecular weight of 343.47 g/mol. Its IUPAC name is butan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate.

Molecular Properties

Compound Namebutan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate
PubChem CID90896044
Molecular FormulaC20H22FNOS
Molecular Weight343.47 g/mol
Exact Mass343.14
IUPAC Namebutan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate
SMILESCCC(C)O/C(C=CSc1ccc(F)cc1)=N/c1ccc(C)cc1
InChIInChI=1S/C20H22FNOS/c1-4-16(3)23-20(22-18-9-5-15(2)6-10-18)13-14-24-19-11-7-17(21)8-12-19/h5-14,16H,4H2,1-3H3/b14-13?,22-20+
InChIKeyAJIQHRRBANHTSA-LJDROAEUSA-N
XLogP6.29
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(4-fluorophenyl)sulfanylmethylidene]-4,4-dimethyl-N-(4-methylphenyl)oxolan-2-imine
CID 67963122
ethyl N-(4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidate
CID 68489612
cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 69126626
pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 69128431
2-methylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 69128597
3-[(4-fluorophenyl)sulfanylmethylidene]-4,4-dimethyl-N-(4-methylphenyl)oxolan-2-imine
CID 77439569
N-(6-{[(2,4-difluorophenyl)sulphanyl]methylene}-3-ethoxycyclohex-2-en-1-ylidene)-4-methylaniline
CID 86702349
(E)-1-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-1-en-3-imine
CID 87603793
6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine
CID 88533740
(6Z)-6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine
CID 89905354
(3E)-3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)oxan-2-imine
CID 89910587
1-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-1-en-3-imine
CID 91330148

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate?
The IUPAC name of butan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate (CID 90896044) is butan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate.
What is the SMILES notation for butan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate?
The canonical SMILES for butan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate is CCC(C)O/C(C=CSc1ccc(F)cc1)=N/c1ccc(C)cc1.
What is the InChIKey of butan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate?
The InChIKey is AJIQHRRBANHTSA-LJDROAEUSA-N. The full InChI is InChI=1S/C20H22FNOS/c1-4-16(3)23-20(22-18-9-5-15(2)6-10-18)13-14-24-19-11-7-17(21)8-12-19/h5-14,16H,4H2,1-3H3/b14-13?,22-20+.
What are the key properties of butan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate?
butan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate has a molecular weight of 343.47 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate is sourced from PubChem (CID 90896044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).