N-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine

C27H25NS2 — CID 67813604

IUPACN-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine
SMILESCc1ccc(N=C2C(=CSc3ccccc3)CCCC2=CSc2ccccc2)cc1
InChIInChI=1S/C27H25NS2/c1-21-15-17-24(18-16-21)28-27-22(19-29-25-11-4-2-5-12-25)9-8-10-23(27)20-30-26-13-6-3-7-14-26/h2-7,11-20H,8-10H2,1H3
InChIKeyRXUWMXLCWODKIE-UHFFFAOYSA-N
MW427.64 g/mol
LogP8.60
Rot. Bonds5

About N-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine

N-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine (PubChem CID 67813604) has the molecular formula C27H25NS2 and a molecular weight of 427.64 g/mol. Its IUPAC name is N-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine.

Molecular Properties

Compound NameN-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine
PubChem CID67813604
Molecular FormulaC27H25NS2
Molecular Weight427.64 g/mol
Exact Mass427.14
IUPAC NameN-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine
SMILESCc1ccc(N=C2C(=CSc3ccccc3)CCCC2=CSc2ccccc2)cc1
InChIInChI=1S/C27H25NS2/c1-21-15-17-24(18-16-21)28-27-22(19-29-25-11-4-2-5-12-25)9-8-10-23(27)20-30-26-13-6-3-7-14-26/h2-7,11-20H,8-10H2,1H3
InChIKeyRXUWMXLCWODKIE-UHFFFAOYSA-N
XLogP8.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine?
The IUPAC name of N-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine (CID 67813604) is N-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine.
What is the SMILES notation for N-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine?
The canonical SMILES for N-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine is Cc1ccc(N=C2C(=CSc3ccccc3)CCCC2=CSc2ccccc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine?
The InChIKey is RXUWMXLCWODKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NS2/c1-21-15-17-24(18-16-21)28-27-22(19-29-25-11-4-2-5-12-25)9-8-10-23(27)20-30-26-13-6-3-7-14-26/h2-7,11-20H,8-10H2,1H3.
What are the key properties of N-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine?
N-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine has a molecular weight of 427.64 g/mol, XLogP of 8.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine is sourced from PubChem (CID 67813604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).