1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea

C24H26N4OS2 — CID 52942898

IUPAC1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)NCCCCCCSc2nc3ccccc3s2)c2ccccc2n1
InChIInChI=1S/C24H26N4OS2/c1-17-16-21(18-10-4-5-11-19(18)26-17)27-23(29)25-14-8-2-3-9-15-30-24-28-20-12-6-7-13-22(20)31-24/h4-7,10-13,16H,2-3,8-9,14-15H2,1H3,(H2,25,26,27,29)
InChIKeyYJNPEHBJWXUBQM-UHFFFAOYSA-N
MW450.63 g/mol
LogP6.63
Rot. Bonds9

About 1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea

1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea (PubChem CID 52942898) has the molecular formula C24H26N4OS2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea
PubChem CID52942898
Molecular FormulaC24H26N4OS2
Molecular Weight450.63 g/mol
Exact Mass450.15
IUPAC Name1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)NCCCCCCSc2nc3ccccc3s2)c2ccccc2n1
InChIInChI=1S/C24H26N4OS2/c1-17-16-21(18-10-4-5-11-19(18)26-17)27-23(29)25-14-8-2-3-9-15-30-24-28-20-12-6-7-13-22(20)31-24/h4-7,10-13,16H,2-3,8-9,14-15H2,1H3,(H2,25,26,27,29)
InChIKeyYJNPEHBJWXUBQM-UHFFFAOYSA-N
XLogP6.63
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea?
The IUPAC name of 1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea (CID 52942898) is 1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea.
What is the SMILES notation for 1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea?
The canonical SMILES for 1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea is Cc1cc(NC(=O)NCCCCCCSc2nc3ccccc3s2)c2ccccc2n1.
What is the InChIKey of 1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea?
The InChIKey is YJNPEHBJWXUBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS2/c1-17-16-21(18-10-4-5-11-19(18)26-17)27-23(29)25-14-8-2-3-9-15-30-24-28-20-12-6-7-13-22(20)31-24/h4-7,10-13,16H,2-3,8-9,14-15H2,1H3,(H2,25,26,27,29).
What are the key properties of 1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea?
1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 450.63 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3-benzothiazol-2-ylsulfanyl)hexyl]-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 52942898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).