(E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane

C25H30ClFN2OS2 — CID 145406344

IUPAC(E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane
SMILESC=N/C(=C\SC)NSc1cc(Cl)c(OCC2CCCC=C2c2ccccc2)cc1F.CC
InChIInChI=1S/C23H24ClFN2OS2.C2H6/c1-26-23(15-29-2)27-30-22-12-19(24)21(13-20(22)25)28-14-17-10-6-7-11-18(17)16-8-4-3-5-9-16;1-2/h3-5,8-9,11-13,15,17,27H,1,6-7,10,14H2,2H3;1-2H3/b23-15+;
InChIKeyFZUCVMNBYGDMAW-BUGNPGDCSA-N
MW493.11 g/mol
LogP8.23
Rot. Bonds9

About (E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane

(E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane (PubChem CID 145406344) has the molecular formula C25H30ClFN2OS2 and a molecular weight of 493.11 g/mol. Its IUPAC name is (E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane.

Molecular Properties

Compound Name(E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane
PubChem CID145406344
Molecular FormulaC25H30ClFN2OS2
Molecular Weight493.11 g/mol
Exact Mass492.15
IUPAC Name(E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane
SMILESC=N/C(=C\SC)NSc1cc(Cl)c(OCC2CCCC=C2c2ccccc2)cc1F.CC
InChIInChI=1S/C23H24ClFN2OS2.C2H6/c1-26-23(15-29-2)27-30-22-12-19(24)21(13-20(22)25)28-14-17-10-6-7-11-18(17)16-8-4-3-5-9-16;1-2/h3-5,8-9,11-13,15,17,27H,1,6-7,10,14H2,2H3;1-2H3/b23-15+;
InChIKeyFZUCVMNBYGDMAW-BUGNPGDCSA-N
XLogP8.23
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.11
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane?
The IUPAC name of (E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane (CID 145406344) is (E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane.
What is the SMILES notation for (E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane?
The canonical SMILES for (E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane is C=N/C(=C\SC)NSc1cc(Cl)c(OCC2CCCC=C2c2ccccc2)cc1F.CC.
What is the InChIKey of (E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane?
The InChIKey is FZUCVMNBYGDMAW-BUGNPGDCSA-N. The full InChI is InChI=1S/C23H24ClFN2OS2.C2H6/c1-26-23(15-29-2)27-30-22-12-19(24)21(13-20(22)25)28-14-17-10-6-7-11-18(17)16-8-4-3-5-9-16;1-2/h3-5,8-9,11-13,15,17,27H,1,6-7,10,14H2,2H3;1-2H3/b23-15+;.
What are the key properties of (E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane?
(E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane has a molecular weight of 493.11 g/mol, XLogP of 8.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-2-fluoro-4-[(2-phenylcyclohex-2-en-1-yl)methoxy]phenyl]sulfanyl-1-(methylideneamino)-2-methylsulfanylethenamine;ethane is sourced from PubChem (CID 145406344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).