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

C28H29N3O5S3 — CID 173086950

IUPACcyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
SMILESO=[N+]([O-])c1ccc(SC(CC(=NSc2ccccc2)OCC2CCCCC2)Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H29N3O5S3/c32-30(33)22-11-15-24(16-12-22)37-28(38-25-17-13-23(14-18-25)31(34)35)19-27(29-39-26-9-5-2-6-10-26)36-20-21-7-3-1-4-8-21/h2,5-6,9-18,21,28H,1,3-4,7-8,19-20H2
InChIKeyLGBBMBPVICALKD-UHFFFAOYSA-N
MW583.76 g/mol
LogP8.81
Rot. Bonds12

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

cyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate (PubChem CID 173086950) has the molecular formula C28H29N3O5S3 and a molecular weight of 583.76 g/mol. Its IUPAC name is cyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate.

Molecular Properties

Compound Namecyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
PubChem CID173086950
Molecular FormulaC28H29N3O5S3
Molecular Weight583.76 g/mol
Exact Mass583.13
IUPAC Namecyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
SMILESO=[N+]([O-])c1ccc(SC(CC(=NSc2ccccc2)OCC2CCCCC2)Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H29N3O5S3/c32-30(33)22-11-15-24(16-12-22)37-28(38-25-17-13-23(14-18-25)31(34)35)19-27(29-39-26-9-5-2-6-10-26)36-20-21-7-3-1-4-8-21/h2,5-6,9-18,21,28H,1,3-4,7-8,19-20H2
InChIKeyLGBBMBPVICALKD-UHFFFAOYSA-N
XLogP8.81
TPSA107.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

cyclohexylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-(4-nitrophenyl)sulfanylpropanimidate
CID 173086945
cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
CID 173087225
cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
CID 173087044
phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate
CID 173087392
2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 86971236
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate
CID 29328450
1-benzhydrylsulfanyl-4-nitrobenzene
CID 13441774
cyclohexylmethyl 2-amino-3-phenylpropanoate
CID 62383262
2-(cyclohexylmethoxy)-5-nitroaniline
CID 62508639
1-(dichloromethylsulfanyl)-4-nitrobenzene
CID 21224746
2-(4-nitrophenyl)sulfanyl-2-phenylacetohydrazide
CID 63581022
3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol
CID 170764570

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The IUPAC name of cyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate (CID 173086950) is cyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate.
What is the SMILES notation for cyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The canonical SMILES for cyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate is O=[N+]([O-])c1ccc(SC(CC(=NSc2ccccc2)OCC2CCCCC2)Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of cyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The InChIKey is LGBBMBPVICALKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S3/c32-30(33)22-11-15-24(16-12-22)37-28(38-25-17-13-23(14-18-25)31(34)35)19-27(29-39-26-9-5-2-6-10-26)36-20-21-7-3-1-4-8-21/h2,5-6,9-18,21,28H,1,3-4,7-8,19-20H2.
What are the key properties of cyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
cyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate has a molecular weight of 583.76 g/mol, XLogP of 8.81, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate is sourced from PubChem (CID 173086950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).