N-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline

C28H22N2S — CID 174598781

IUPACN-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline
SMILESc1ccc(-c2cc(CSN(c3ccccc3)c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C28H22N2S/c1-4-12-22(13-5-1)27-20-23(29-28-19-11-10-18-26(27)28)21-31-30(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-20H,21H2
InChIKeyOBILVLJKAQQDGX-UHFFFAOYSA-N
MW418.57 g/mol
LogP7.89
Rot. Bonds6

About N-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline

N-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline (PubChem CID 174598781) has the molecular formula C28H22N2S and a molecular weight of 418.57 g/mol. Its IUPAC name is N-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound NameN-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline
PubChem CID174598781
Molecular FormulaC28H22N2S
Molecular Weight418.57 g/mol
Exact Mass418.15
IUPAC NameN-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline
SMILESc1ccc(-c2cc(CSN(c3ccccc3)c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C28H22N2S/c1-4-12-22(13-5-1)27-20-23(29-28-19-11-10-18-26(27)28)21-31-30(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-20H,21H2
InChIKeyOBILVLJKAQQDGX-UHFFFAOYSA-N
XLogP7.89
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-4-phenylquinoline
CID 70386210
4-phenyl-2-propylquinoline
CID 145370518
7-(4-phenylquinolin-2-yl)heptanoic acid
CID 10065423
4-phenyl-2-thiophen-2-ylquinoline
CID 8966250
N,N-diphenyl-4-(4-phenylquinolin-2-yl)benzene-5-id-1-amine
CID 101387423
CID 71229617
CID 71229617
2,4-bis(4-phenylnaphthalen-1-yl)quinoline
CID 146334508
2-iodo-4-(3-phenylphenyl)quinoline
CID 145421858
2-(3,5-difluorophenyl)-4-phenylquinoline
CID 155627719
2-(2,3,4,5,6-pentafluorophenyl)-4-phenylquinoline
CID 15099821
4-methyl-2-(methylsulfanylmethyl)quinoline
CID 144941191
6-chloro-2-ethyl-4-phenylquinoline
CID 622532

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline?
The IUPAC name of N-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline (CID 174598781) is N-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for N-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline?
The canonical SMILES for N-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline is c1ccc(-c2cc(CSN(c3ccccc3)c3ccccc3)nc3ccccc23)cc1.
What is the InChIKey of N-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline?
The InChIKey is OBILVLJKAQQDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2S/c1-4-12-22(13-5-1)27-20-23(29-28-19-11-10-18-26(27)28)21-31-30(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-20H,21H2.
What are the key properties of N-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline?
N-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline has a molecular weight of 418.57 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[(4-phenylquinolin-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 174598781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).