1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea

C18H22N2O3S — CID 91085623

IUPAC1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea
SMILESCCCCC(Oc1ccccc1)Oc1cccc(N(S)C(N)=O)c1
InChIInChI=1S/C18H22N2O3S/c1-2-3-12-17(22-15-9-5-4-6-10-15)23-16-11-7-8-14(13-16)20(24)18(19)21/h4-11,13,17,24H,2-3,12H2,1H3,(H2,19,21)
InChIKeyIXVORVBPQSKZLQ-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.39
Rot. Bonds8

About 1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea

1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea (PubChem CID 91085623) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea
PubChem CID91085623
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea
SMILESCCCCC(Oc1ccccc1)Oc1cccc(N(S)C(N)=O)c1
InChIInChI=1S/C18H22N2O3S/c1-2-3-12-17(22-15-9-5-4-6-10-15)23-16-11-7-8-14(13-16)20(24)18(19)21/h4-11,13,17,24H,2-3,12H2,1H3,(H2,19,21)
InChIKeyIXVORVBPQSKZLQ-UHFFFAOYSA-N
XLogP4.39
TPSA64.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.39
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-phenoxypentoxy)phenyl]-1-sulfanylurea?
The IUPAC name of 1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea (CID 91085623) is 1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea?
The canonical SMILES for 1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea is CCCCC(Oc1ccccc1)Oc1cccc(N(S)C(N)=O)c1.
What is the InChIKey of 1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea?
The InChIKey is IXVORVBPQSKZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-2-3-12-17(22-15-9-5-4-6-10-15)23-16-11-7-8-14(13-16)20(24)18(19)21/h4-11,13,17,24H,2-3,12H2,1H3,(H2,19,21).
What are the key properties of 1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea?
1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea has a molecular weight of 346.45 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea is sourced from PubChem (CID 91085623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).