4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline

C25H24N4S2 — CID 144620766

IUPAC4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline
SMILESCc1ccc(NSc2ccc(N3CCCNS3)cc2)cc1-c1ccc2ccccc2n1
InChIInChI=1S/C25H24N4S2/c1-18-7-9-20(17-23(18)25-14-8-19-5-2-3-6-24(19)27-25)28-30-22-12-10-21(11-13-22)29-16-4-15-26-31-29/h2-3,5-14,17,26,28H,4,15-16H2,1H3
InChIKeyJAGLIUWUQWMYSF-UHFFFAOYSA-N
MW444.63 g/mol
LogP6.69
Rot. Bonds5

About 4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline

4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline (PubChem CID 144620766) has the molecular formula C25H24N4S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline.

Molecular Properties

Compound Name4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline
PubChem CID144620766
Molecular FormulaC25H24N4S2
Molecular Weight444.63 g/mol
Exact Mass444.14
IUPAC Name4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline
SMILESCc1ccc(NSc2ccc(N3CCCNS3)cc2)cc1-c1ccc2ccccc2n1
InChIInChI=1S/C25H24N4S2/c1-18-7-9-20(17-23(18)25-14-8-19-5-2-3-6-24(19)27-25)28-30-22-12-10-21(11-13-22)29-16-4-15-26-31-29/h2-3,5-14,17,26,28H,4,15-16H2,1H3
InChIKeyJAGLIUWUQWMYSF-UHFFFAOYSA-N
XLogP6.69
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
CID 144621361
N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane
CID 144621442
N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline
CID 123671663
2-(2,5-dimethylphenyl)quinoline
CID 1202732
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
CID 144621648
N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde
CID 144621072
N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 66648091
4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline
CID 144621454
4-(1,2,6-thiadiazinan-2-yl)benzaldehyde
CID 144620943
N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline
CID 144620799
N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]-4-(1-oxothiazinan-2-yl)benzamide;propane
CID 144621048
2-(4-quinolin-2-yl-1H-pyrrol-3-yl)quinoline
CID 54524072

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline?
The IUPAC name of 4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline (CID 144620766) is 4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline.
What is the SMILES notation for 4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline?
The canonical SMILES for 4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline is Cc1ccc(NSc2ccc(N3CCCNS3)cc2)cc1-c1ccc2ccccc2n1.
What is the InChIKey of 4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline?
The InChIKey is JAGLIUWUQWMYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4S2/c1-18-7-9-20(17-23(18)25-14-8-19-5-2-3-6-24(19)27-25)28-30-22-12-10-21(11-13-22)29-16-4-15-26-31-29/h2-3,5-14,17,26,28H,4,15-16H2,1H3.
What are the key properties of 4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline?
4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline has a molecular weight of 444.63 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline is sourced from PubChem (CID 144620766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).