1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea

C22H23ClN2O3S — CID 90976725

IUPAC1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea
SMILESCCCCC(Oc1cccc(N(S)C(N)=O)c1)Oc1ccc(Cl)c2ccccc12
InChIInChI=1S/C22H23ClN2O3S/c1-2-3-11-21(27-16-8-6-7-15(14-16)25(29)22(24)26)28-20-13-12-19(23)17-9-4-5-10-18(17)20/h4-10,12-14,21,29H,2-3,11H2,1H3,(H2,24,26)
InChIKeyUMMAICSLUCOJQT-UHFFFAOYSA-N
MW430.96 g/mol
LogP6.20
Rot. Bonds8

About 1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea

1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea (PubChem CID 90976725) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is 1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea
PubChem CID90976725
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea
SMILESCCCCC(Oc1cccc(N(S)C(N)=O)c1)Oc1ccc(Cl)c2ccccc12
InChIInChI=1S/C22H23ClN2O3S/c1-2-3-11-21(27-16-8-6-7-15(14-16)25(29)22(24)26)28-20-13-12-19(23)17-9-4-5-10-18(17)20/h4-10,12-14,21,29H,2-3,11H2,1H3,(H2,24,26)
InChIKeyUMMAICSLUCOJQT-UHFFFAOYSA-N
XLogP6.20
TPSA64.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea?
The IUPAC name of 1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea (CID 90976725) is 1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea?
The canonical SMILES for 1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea is CCCCC(Oc1cccc(N(S)C(N)=O)c1)Oc1ccc(Cl)c2ccccc12.
What is the InChIKey of 1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea?
The InChIKey is UMMAICSLUCOJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-2-3-11-21(27-16-8-6-7-15(14-16)25(29)22(24)26)28-20-13-12-19(23)17-9-4-5-10-18(17)20/h4-10,12-14,21,29H,2-3,11H2,1H3,(H2,24,26).
What are the key properties of 1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea?
1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea has a molecular weight of 430.96 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea is sourced from PubChem (CID 90976725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).