cyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate

C27H27Cl2NOS3 — CID 173087346

IUPACcyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
SMILESClc1ccc(SC(CC(=NSc2ccccc2)OC2CCCCC2)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H27Cl2NOS3/c28-20-11-15-23(16-12-20)32-27(33-24-17-13-21(29)14-18-24)19-26(31-22-7-3-1-4-8-22)30-34-25-9-5-2-6-10-25/h2,5-6,9-18,22,27H,1,3-4,7-8,19H2
InChIKeyQOTZUNMVMKISLM-UHFFFAOYSA-N
MW548.63 g/mol
LogP10.05
Rot. Bonds9

About cyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate

cyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate (PubChem CID 173087346) has the molecular formula C27H27Cl2NOS3 and a molecular weight of 548.63 g/mol. Its IUPAC name is cyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate.

Molecular Properties

Compound Namecyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
PubChem CID173087346
Molecular FormulaC27H27Cl2NOS3
Molecular Weight548.63 g/mol
Exact Mass547.06
IUPAC Namecyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
SMILESClc1ccc(SC(CC(=NSc2ccccc2)OC2CCCCC2)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H27Cl2NOS3/c28-20-11-15-23(16-12-20)32-27(33-24-17-13-21(29)14-18-24)19-26(31-22-7-3-1-4-8-22)30-34-25-9-5-2-6-10-25/h2,5-6,9-18,22,27H,1,3-4,7-8,19H2
InChIKeyQOTZUNMVMKISLM-UHFFFAOYSA-N
XLogP10.05
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 510.05
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 cyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The IUPAC name of cyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate (CID 173087346) is cyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate.
What is the SMILES notation for cyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The canonical SMILES for cyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate is Clc1ccc(SC(CC(=NSc2ccccc2)OC2CCCCC2)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of cyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The InChIKey is QOTZUNMVMKISLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2NOS3/c28-20-11-15-23(16-12-20)32-27(33-24-17-13-21(29)14-18-24)19-26(31-22-7-3-1-4-8-22)30-34-25-9-5-2-6-10-25/h2,5-6,9-18,22,27H,1,3-4,7-8,19H2.
What are the key properties of cyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
cyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate has a molecular weight of 548.63 g/mol, XLogP of 10.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate is sourced from PubChem (CID 173087346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).