1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea

C19H24N2O4S — CID 87605203

IUPAC1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
SMILESCOc1cccc(OCCCCCOc2cccc(N(S)C(N)=O)c2)c1
InChIInChI=1S/C19H24N2O4S/c1-23-16-8-6-10-18(14-16)25-12-4-2-3-11-24-17-9-5-7-15(13-17)21(26)19(20)22/h5-10,13-14,26H,2-4,11-12H2,1H3,(H2,20,22)
InChIKeySUUXKGMXSOFKEE-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.05
Rot. Bonds10

About 1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea

1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea (PubChem CID 87605203) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
PubChem CID87605203
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
SMILESCOc1cccc(OCCCCCOc2cccc(N(S)C(N)=O)c2)c1
InChIInChI=1S/C19H24N2O4S/c1-23-16-8-6-10-18(14-16)25-12-4-2-3-11-24-17-9-5-7-15(13-17)21(26)19(20)22/h5-10,13-14,26H,2-4,11-12H2,1H3,(H2,20,22)
InChIKeySUUXKGMXSOFKEE-UHFFFAOYSA-N
XLogP4.05
TPSA74.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.05
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-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea?
The IUPAC name of 1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea (CID 87605203) is 1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea?
The canonical SMILES for 1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea is COc1cccc(OCCCCCOc2cccc(N(S)C(N)=O)c2)c1.
What is the InChIKey of 1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea?
The InChIKey is SUUXKGMXSOFKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-23-16-8-6-10-18(14-16)25-12-4-2-3-11-24-17-9-5-7-15(13-17)21(26)19(20)22/h5-10,13-14,26H,2-4,11-12H2,1H3,(H2,20,22).
What are the key properties of 1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea?
1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea has a molecular weight of 376.48 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea is sourced from PubChem (CID 87605203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).