4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline

C27H27ClN2S — CID 162408083

IUPAC4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=CC(c3ccccc3)=CC(c3ccc(N(C)C)cc3)=S2Cl)cc1
InChIInChI=1S/C27H27ClN2S/c1-29(2)24-14-10-21(11-15-24)26-18-23(20-8-6-5-7-9-20)19-27(31(26)28)22-12-16-25(17-13-22)30(3)4/h5-19H,1-4H3
InChIKeyOLSNKWSHWMTBCO-UHFFFAOYSA-N
MW447.05 g/mol
LogP6.90
Rot. Bonds5

About 4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline

4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline (PubChem CID 162408083) has the molecular formula C27H27ClN2S and a molecular weight of 447.05 g/mol. Its IUPAC name is 4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline
PubChem CID162408083
Molecular FormulaC27H27ClN2S
Molecular Weight447.05 g/mol
Exact Mass446.16
IUPAC Name4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=CC(c3ccccc3)=CC(c3ccc(N(C)C)cc3)=S2Cl)cc1
InChIInChI=1S/C27H27ClN2S/c1-29(2)24-14-10-21(11-15-24)26-18-23(20-8-6-5-7-9-20)19-27(31(26)28)22-12-16-25(17-13-22)30(3)4/h5-19H,1-4H3
InChIKeyOLSNKWSHWMTBCO-UHFFFAOYSA-N
XLogP6.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.05
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate
CID 139687635
N-iodo-4-phenyl-N-(4-phenylphenyl)aniline
CID 138489036
4-(dimethylamino)benzaldehyde;4-phenylbenzaldehyde
CID 19981020
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
N,N-dimethylaniline
CID 70392672
[4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 13350773
4-[5-[4-[2-[4-(dimethylamino)phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-4-phenyl-1H-imidazol-2-yl]-N,N-dimethylaniline
CID 3106619
N,N-dimethylaniline;hydrofluoride
CID 160775229
N,N-dimethylaniline;mercury
CID 158660084
N,N-dimethylaniline;hydron
CID 174471199
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;ethane
CID 91522137
N,N-dimethylaniline;nickel
CID 158294400

Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline (CID 162408083) is 4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2=CC(c3ccccc3)=CC(c3ccc(N(C)C)cc3)=S2Cl)cc1.
What is the InChIKey of 4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline?
The InChIKey is OLSNKWSHWMTBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2S/c1-29(2)24-14-10-21(11-15-24)26-18-23(20-8-6-5-7-9-20)19-27(31(26)28)22-12-16-25(17-13-22)30(3)4/h5-19H,1-4H3.
What are the key properties of 4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline?
4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline has a molecular weight of 447.05 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 162408083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).