N-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine

C28H22N2S2 — CID 59167423

IUPACN-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine
SMILESCc1cc2c(cc1/N=C/c1ccccc1)-c1cc(/N=C/c3ccccc3)c(C)cc1SS2
InChIInChI=1S/C28H22N2S2/c1-19-13-27-23(15-25(19)29-17-21-9-5-3-6-10-21)24-16-26(20(2)14-28(24)32-31-27)30-18-22-11-7-4-8-12-22/h3-18H,1-2H3/b29-17+,30-18+
InChIKeyOMIVDTFOGUNELA-YAGSLNJISA-N
MW450.63 g/mol
LogP8.58
Rot. Bonds4

About N-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine

N-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine (PubChem CID 59167423) has the molecular formula C28H22N2S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine
PubChem CID59167423
Molecular FormulaC28H22N2S2
Molecular Weight450.63 g/mol
Exact Mass450.12
IUPAC NameN-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine
SMILESCc1cc2c(cc1/N=C/c1ccccc1)-c1cc(/N=C/c3ccccc3)c(C)cc1SS2
InChIInChI=1S/C28H22N2S2/c1-19-13-27-23(15-25(19)29-17-21-9-5-3-6-10-21)24-16-26(20(2)14-28(24)32-31-27)30-18-22-11-7-4-8-12-22/h3-18H,1-2H3/b29-17+,30-18+
InChIKeyOMIVDTFOGUNELA-YAGSLNJISA-N
XLogP8.58
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine?
The IUPAC name of N-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine (CID 59167423) is N-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine.
What is the SMILES notation for N-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine?
The canonical SMILES for N-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine is Cc1cc2c(cc1/N=C/c1ccccc1)-c1cc(/N=C/c3ccccc3)c(C)cc1SS2.
What is the InChIKey of N-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine?
The InChIKey is OMIVDTFOGUNELA-YAGSLNJISA-N. The full InChI is InChI=1S/C28H22N2S2/c1-19-13-27-23(15-25(19)29-17-21-9-5-3-6-10-21)24-16-26(20(2)14-28(24)32-31-27)30-18-22-11-7-4-8-12-22/h3-18H,1-2H3/b29-17+,30-18+.
What are the key properties of N-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine?
N-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine has a molecular weight of 450.63 g/mol, XLogP of 8.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylideneamino)-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl]-1-phenylmethanimine is sourced from PubChem (CID 59167423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).