1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea

C27H29N3OS — CID 19597983

IUPAC1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea
SMILESCCCCC(CNC(=O)Nc1c(SC)ccc2ncccc12)c1cccc2ccccc12
InChIInChI=1S/C27H29N3OS/c1-3-4-9-20(22-13-7-11-19-10-5-6-12-21(19)22)18-29-27(31)30-26-23-14-8-17-28-24(23)15-16-25(26)32-2/h5-8,10-17,20H,3-4,9,18H2,1-2H3,(H2,29,30,31)
InChIKeyJWCIEKPAOYDDMR-UHFFFAOYSA-N
MW443.62 g/mol
LogP7.21
Rot. Bonds8

About 1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea

1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea (PubChem CID 19597983) has the molecular formula C27H29N3OS and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea.

Molecular Properties

Compound Name1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea
PubChem CID19597983
Molecular FormulaC27H29N3OS
Molecular Weight443.62 g/mol
Exact Mass443.20
IUPAC Name1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea
SMILESCCCCC(CNC(=O)Nc1c(SC)ccc2ncccc12)c1cccc2ccccc12
InChIInChI=1S/C27H29N3OS/c1-3-4-9-20(22-13-7-11-19-10-5-6-12-21(19)22)18-29-27(31)30-26-23-14-8-17-28-24(23)15-16-25(26)32-2/h5-8,10-17,20H,3-4,9,18H2,1-2H3,(H2,29,30,31)
InChIKeyJWCIEKPAOYDDMR-UHFFFAOYSA-N
XLogP7.21
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea?
The IUPAC name of 1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea (CID 19597983) is 1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea.
What is the SMILES notation for 1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea?
The canonical SMILES for 1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea is CCCCC(CNC(=O)Nc1c(SC)ccc2ncccc12)c1cccc2ccccc12.
What is the InChIKey of 1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea?
The InChIKey is JWCIEKPAOYDDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS/c1-3-4-9-20(22-13-7-11-19-10-5-6-12-21(19)22)18-29-27(31)30-26-23-14-8-17-28-24(23)15-16-25(26)32-2/h5-8,10-17,20H,3-4,9,18H2,1-2H3,(H2,29,30,31).
What are the key properties of 1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea?
1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea has a molecular weight of 443.62 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfanylquinolin-5-yl)-3-(2-naphthalen-1-ylhexyl)urea is sourced from PubChem (CID 19597983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).