1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea

C21H23N3O3S — CID 87604001

IUPAC1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea
SMILESNC(=O)N(S)c1cccc(OCCCCCOc2cccc3cnccc23)c1
InChIInChI=1S/C21H23N3O3S/c22-21(25)24(28)17-7-5-8-18(14-17)26-12-2-1-3-13-27-20-9-4-6-16-15-23-11-10-19(16)20/h4-11,14-15,28H,1-3,12-13H2,(H2,22,25)
InChIKeyNBYDQUGWVYMZRR-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.59
Rot. Bonds9

About 1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea

1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea (PubChem CID 87604001) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea
PubChem CID87604001
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea
SMILESNC(=O)N(S)c1cccc(OCCCCCOc2cccc3cnccc23)c1
InChIInChI=1S/C21H23N3O3S/c22-21(25)24(28)17-7-5-8-18(14-17)26-12-2-1-3-13-27-20-9-4-6-16-15-23-11-10-19(16)20/h4-11,14-15,28H,1-3,12-13H2,(H2,22,25)
InChIKeyNBYDQUGWVYMZRR-UHFFFAOYSA-N
XLogP4.59
TPSA77.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea?
The IUPAC name of 1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea (CID 87604001) is 1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea?
The canonical SMILES for 1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea is NC(=O)N(S)c1cccc(OCCCCCOc2cccc3cnccc23)c1.
What is the InChIKey of 1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea?
The InChIKey is NBYDQUGWVYMZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c22-21(25)24(28)17-7-5-8-18(14-17)26-12-2-1-3-13-27-20-9-4-6-16-15-23-11-10-19(16)20/h4-11,14-15,28H,1-3,12-13H2,(H2,22,25).
What are the key properties of 1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea?
1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea has a molecular weight of 397.50 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea is sourced from PubChem (CID 87604001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).