cyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate

C28H28F2N2O3S3 — CID 173086945

IUPACcyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate
SMILESO=[N+]([O-])c1ccc(SN=C(CC(Sc2ccc(F)cc2)Sc2ccc(F)cc2)OCC2CCCCC2)cc1
InChIInChI=1S/C28H28F2N2O3S3/c29-21-6-12-24(13-7-21)36-28(37-25-14-8-22(30)9-15-25)18-27(35-19-20-4-2-1-3-5-20)31-38-26-16-10-23(11-17-26)32(33)34/h6-17,20,28H,1-5,18-19H2
InChIKeyUJVJSVIQJHKRCP-UHFFFAOYSA-N
MW574.74 g/mol
LogP9.18
Rot. Bonds11

About cyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate

cyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate (PubChem CID 173086945) has the molecular formula C28H28F2N2O3S3 and a molecular weight of 574.74 g/mol. Its IUPAC name is cyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate.

Molecular Properties

Compound Namecyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate
PubChem CID173086945
Molecular FormulaC28H28F2N2O3S3
Molecular Weight574.74 g/mol
Exact Mass574.12
IUPAC Namecyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate
SMILESO=[N+]([O-])c1ccc(SN=C(CC(Sc2ccc(F)cc2)Sc2ccc(F)cc2)OCC2CCCCC2)cc1
InChIInChI=1S/C28H28F2N2O3S3/c29-21-6-12-24(13-7-21)36-28(37-25-14-8-22(30)9-15-25)18-27(35-19-20-4-2-1-3-5-20)31-38-26-16-10-23(11-17-26)32(33)34/h6-17,20,28H,1-5,18-19H2
InChIKeyUJVJSVIQJHKRCP-UHFFFAOYSA-N
XLogP9.18
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate?
The IUPAC name of cyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate (CID 173086945) is cyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate.
What is the SMILES notation for cyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate?
The canonical SMILES for cyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate is O=[N+]([O-])c1ccc(SN=C(CC(Sc2ccc(F)cc2)Sc2ccc(F)cc2)OCC2CCCCC2)cc1.
What is the InChIKey of cyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate?
The InChIKey is UJVJSVIQJHKRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O3S3/c29-21-6-12-24(13-7-21)36-28(37-25-14-8-22(30)9-15-25)18-27(35-19-20-4-2-1-3-5-20)31-38-26-16-10-23(11-17-26)32(33)34/h6-17,20,28H,1-5,18-19H2.
What are the key properties of cyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate?
cyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate has a molecular weight of 574.74 g/mol, XLogP of 9.18, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate is sourced from PubChem (CID 173086945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).