cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate

C28H29F2NOS3 — CID 173087044

IUPACcyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
SMILESFc1cccc(SC(CC(=NSc2ccccc2)OCC2CCCCC2)Sc2cccc(F)c2)c1
InChIInChI=1S/C28H29F2NOS3/c29-22-11-7-15-25(17-22)33-28(34-26-16-8-12-23(30)18-26)19-27(31-35-24-13-5-2-6-14-24)32-20-21-9-3-1-4-10-21/h2,5-8,11-18,21,28H,1,3-4,9-10,19-20H2
InChIKeyBPUCQQMYEMXWSC-UHFFFAOYSA-N
MW529.74 g/mol
LogP9.27
Rot. Bonds10

About cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate

cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate (PubChem CID 173087044) has the molecular formula C28H29F2NOS3 and a molecular weight of 529.74 g/mol. Its IUPAC name is cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate.

Molecular Properties

Compound Namecyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
PubChem CID173087044
Molecular FormulaC28H29F2NOS3
Molecular Weight529.74 g/mol
Exact Mass529.14
IUPAC Namecyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
SMILESFc1cccc(SC(CC(=NSc2ccccc2)OCC2CCCCC2)Sc2cccc(F)c2)c1
InChIInChI=1S/C28H29F2NOS3/c29-22-11-7-15-25(17-22)33-28(34-26-16-8-12-23(30)18-26)19-27(31-35-24-13-5-2-6-14-24)32-20-21-9-3-1-4-10-21/h2,5-8,11-18,21,28H,1,3-4,9-10,19-20H2
InChIKeyBPUCQQMYEMXWSC-UHFFFAOYSA-N
XLogP9.27
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.74
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The IUPAC name of cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate (CID 173087044) is cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate.
What is the SMILES notation for cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The canonical SMILES for cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate is Fc1cccc(SC(CC(=NSc2ccccc2)OCC2CCCCC2)Sc2cccc(F)c2)c1.
What is the InChIKey of cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The InChIKey is BPUCQQMYEMXWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NOS3/c29-22-11-7-15-25(17-22)33-28(34-26-16-8-12-23(30)18-26)19-27(31-35-24-13-5-2-6-14-24)32-20-21-9-3-1-4-10-21/h2,5-8,11-18,21,28H,1,3-4,9-10,19-20H2.
What are the key properties of cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate has a molecular weight of 529.74 g/mol, XLogP of 9.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate is sourced from PubChem (CID 173087044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).