phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate

C29H27NOS3 — CID 173087392

IUPACphenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate
SMILESCc1ccc(SC(CC(=NSc2ccccc2)Oc2ccccc2)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C29H27NOS3/c1-22-13-17-25(18-14-22)32-29(33-26-19-15-23(2)16-20-26)21-28(31-24-9-5-3-6-10-24)30-34-27-11-7-4-8-12-27/h3-20,29H,21H2,1-2H3
InChIKeyKNKURFSGACSOJS-UHFFFAOYSA-N
MW501.74 g/mol
LogP9.09
Rot. Bonds9

About phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate

phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate (PubChem CID 173087392) has the molecular formula C29H27NOS3 and a molecular weight of 501.74 g/mol. Its IUPAC name is phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate.

Molecular Properties

Compound Namephenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate
PubChem CID173087392
Molecular FormulaC29H27NOS3
Molecular Weight501.74 g/mol
Exact Mass501.13
IUPAC Namephenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate
SMILESCc1ccc(SC(CC(=NSc2ccccc2)Oc2ccccc2)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C29H27NOS3/c1-22-13-17-25(18-14-22)32-29(33-26-19-15-23(2)16-20-26)21-28(31-24-9-5-3-6-10-24)30-34-27-11-7-4-8-12-27/h3-20,29H,21H2,1-2H3
InChIKeyKNKURFSGACSOJS-UHFFFAOYSA-N
XLogP9.09
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.74
LogP ≤ 59.09
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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Related Compounds

cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
CID 173087225
cyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
CID 173087320
[4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate
CID 25207205
cyclohexylmethyl 3,3-bis[(4-nitrophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
CID 173086950
phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate
CID 87470349
2-(4-methylphenyl)-2-phenylsulfanylethanamine
CID 55016324
phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate
CID 87469992
7,7-bis[(4-methylphenyl)sulfanyl]-5-oxoheptanoic acid
CID 58051012
ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate
CID 123647314
phenyl 2-fluoro-2-phenylsulfanylacetate
CID 15882411
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
2-phenylsulfanylguanidine
CID 18506745

Frequently Asked Questions

What is the IUPAC name of phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The IUPAC name of phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate (CID 173087392) is phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate.
What is the SMILES notation for phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The canonical SMILES for phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate is Cc1ccc(SC(CC(=NSc2ccccc2)Oc2ccccc2)Sc2ccc(C)cc2)cc1.
What is the InChIKey of phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The InChIKey is KNKURFSGACSOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NOS3/c1-22-13-17-25(18-14-22)32-29(33-26-19-15-23(2)16-20-26)21-28(31-24-9-5-3-6-10-24)30-34-27-11-7-4-8-12-27/h3-20,29H,21H2,1-2H3.
What are the key properties of phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate has a molecular weight of 501.74 g/mol, XLogP of 9.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate is sourced from PubChem (CID 173087392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).