[4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate

C24H20ClNO4S — CID 134911230

IUPAC[4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate
SMILESCNc1ccc(C2=CC(c3ccccc3)=S(O[Cl+3]([O-])([O-])[O-])C(c3ccccc3)=C2)cc1
InChIInChI=1S/C24H20ClNO4S/c1-26-22-14-12-18(13-15-22)21-16-23(19-8-4-2-5-9-19)31(30-25(27,28)29)24(17-21)20-10-6-3-7-11-20/h2-17,26H,1H3
InChIKeyYAQRTKFJTJMNLM-UHFFFAOYSA-N
MW453.95 g/mol
LogP2.48
Rot. Bonds6

About [4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate

[4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate (PubChem CID 134911230) has the molecular formula C24H20ClNO4S and a molecular weight of 453.95 g/mol. Its IUPAC name is [4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate.

Molecular Properties

Compound Name[4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate
PubChem CID134911230
Molecular FormulaC24H20ClNO4S
Molecular Weight453.95 g/mol
Exact Mass453.08
IUPAC Name[4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate
SMILESCNc1ccc(C2=CC(c3ccccc3)=S(O[Cl+3]([O-])([O-])[O-])C(c3ccccc3)=C2)cc1
InChIInChI=1S/C24H20ClNO4S/c1-26-22-14-12-18(13-15-22)21-16-23(19-8-4-2-5-9-19)31(30-25(27,28)29)24(17-21)20-10-6-3-7-11-20/h2-17,26H,1H3
InChIKeyYAQRTKFJTJMNLM-UHFFFAOYSA-N
XLogP2.48
TPSA90.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate
CID 13348947
(2,4,6-triphenylthiopyran-1-yl) acetate
CID 12657262
[4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate
CID 134911046
CID 157283458
CID 157283458
N-methylazulen-2-amine
CID 175045574
1-N,4-N-dimethyl-4-N-phenylbenzene-1,4-diamine
CID 57314003
magnesium;N-methylaniline;bromide
CID 173157225
potassium;hydride;N-methylaniline
CID 174147350
2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran
CID 134911240
4-(1H-indol-2-yl)-N-methylaniline
CID 116995134
magnesium;hydride;N-methylaniline;hydrobromide
CID 173230530
1-N-methyl-4-phenylbenzene-1,3-diamine
CID 68787466

Frequently Asked Questions

What is the IUPAC name of [4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate?
The IUPAC name of [4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate (CID 134911230) is [4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate.
What is the SMILES notation for [4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate?
The canonical SMILES for [4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate is CNc1ccc(C2=CC(c3ccccc3)=S(O[Cl+3]([O-])([O-])[O-])C(c3ccccc3)=C2)cc1.
What is the InChIKey of [4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate?
The InChIKey is YAQRTKFJTJMNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO4S/c1-26-22-14-12-18(13-15-22)21-16-23(19-8-4-2-5-9-19)31(30-25(27,28)29)24(17-21)20-10-6-3-7-11-20/h2-17,26H,1H3.
What are the key properties of [4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate?
[4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate has a molecular weight of 453.95 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate is sourced from PubChem (CID 134911230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).