1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea

C19H23ClN2O4S — CID 87759179

IUPAC1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
SMILESCOc1ccc(OCCCCCOc2cccc(N(S)C(N)=O)c2)c(Cl)c1
InChIInChI=1S/C19H23ClN2O4S/c1-24-15-8-9-18(17(20)13-15)26-11-4-2-3-10-25-16-7-5-6-14(12-16)22(27)19(21)23/h5-9,12-13,27H,2-4,10-11H2,1H3,(H2,21,23)
InChIKeyCBAPVEONCVZIMD-UHFFFAOYSA-N
MW410.92 g/mol
LogP4.71
Rot. Bonds10

About 1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea

1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea (PubChem CID 87759179) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is 1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
PubChem CID87759179
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC Name1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
SMILESCOc1ccc(OCCCCCOc2cccc(N(S)C(N)=O)c2)c(Cl)c1
InChIInChI=1S/C19H23ClN2O4S/c1-24-15-8-9-18(17(20)13-15)26-11-4-2-3-10-25-16-7-5-6-14(12-16)22(27)19(21)23/h5-9,12-13,27H,2-4,10-11H2,1H3,(H2,21,23)
InChIKeyCBAPVEONCVZIMD-UHFFFAOYSA-N
XLogP4.71
TPSA74.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 54.71
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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Related Compounds

1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
CID 87605203
1-[3-[5-(2-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
CID 87639182
1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea
CID 87604001
1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
CID 87306524
2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid
CID 70611457
2-chloro-1-[2-(3-methoxyphenoxy)ethoxy]-4-methylbenzene
CID 2898830
2-(2-chloro-4-methoxyphenoxy)ethanamine;hydrochloride
CID 171150550
1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine
CID 18921937
1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea
CID 90976725
1-[5-(2-chloro-4-methoxyphenoxy)pentyl]imidazole
CID 18921807
1-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole
CID 19378833
[1-[6-(2-chloro-4-methoxyphenoxy)hexyl]imidazol-2-yl]methanol
CID 19378825

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea?
The IUPAC name of 1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea (CID 87759179) is 1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea?
The canonical SMILES for 1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea is COc1ccc(OCCCCCOc2cccc(N(S)C(N)=O)c2)c(Cl)c1.
What is the InChIKey of 1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea?
The InChIKey is CBAPVEONCVZIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4S/c1-24-15-8-9-18(17(20)13-15)26-11-4-2-3-10-25-16-7-5-6-14(12-16)22(27)19(21)23/h5-9,12-13,27H,2-4,10-11H2,1H3,(H2,21,23).
What are the key properties of 1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea?
1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea has a molecular weight of 410.92 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea is sourced from PubChem (CID 87759179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).