1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea

C22H22N2O2S — CID 4528622

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea
SMILESCOc1ccc(OCCNC(=S)Nc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H22N2O2S/c1-25-20-11-13-21(14-12-20)26-16-15-23-22(27)24-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H2,23,24,27)
InChIKeyIFQQWGKFOQDQKJ-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.73
Rot. Bonds7

About 1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea

1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea (PubChem CID 4528622) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea
PubChem CID4528622
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea
SMILESCOc1ccc(OCCNC(=S)Nc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H22N2O2S/c1-25-20-11-13-21(14-12-20)26-16-15-23-22(27)24-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H2,23,24,27)
InChIKeyIFQQWGKFOQDQKJ-UHFFFAOYSA-N
XLogP4.73
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea (CID 4528622) is 1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea is COc1ccc(OCCNC(=S)Nc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea?
The InChIKey is IFQQWGKFOQDQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-25-20-11-13-21(14-12-20)26-16-15-23-22(27)24-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H2,23,24,27).
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea?
1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea has a molecular weight of 378.50 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-3-(4-phenylphenyl)thiourea is sourced from PubChem (CID 4528622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).