1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea

C23H22N2O2S2 — CID 19712981

IUPAC1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
SMILESCCOc1ccc(C(=O)CSc2ccc(NC(=S)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C23H22N2O2S2/c1-2-27-20-12-8-17(9-13-20)22(26)16-29-21-14-10-19(11-15-21)25-23(28)24-18-6-4-3-5-7-18/h3-15H,2,16H2,1H3,(H2,24,25,28)
InChIKeyJXVGUCLTPKHHPE-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.87
Rot. Bonds8

About 1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea

1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea (PubChem CID 19712981) has the molecular formula C23H22N2O2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
PubChem CID19712981
Molecular FormulaC23H22N2O2S2
Molecular Weight422.58 g/mol
Exact Mass422.11
IUPAC Name1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
SMILESCCOc1ccc(C(=O)CSc2ccc(NC(=S)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C23H22N2O2S2/c1-2-27-20-12-8-17(9-13-20)22(26)16-29-21-14-10-19(11-15-21)25-23(28)24-18-6-4-3-5-7-18/h3-15H,2,16H2,1H3,(H2,24,25,28)
InChIKeyJXVGUCLTPKHHPE-UHFFFAOYSA-N
XLogP5.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea (CID 19712981) is 1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea is CCOc1ccc(C(=O)CSc2ccc(NC(=S)Nc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea?
The InChIKey is JXVGUCLTPKHHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S2/c1-2-27-20-12-8-17(9-13-20)22(26)16-29-21-14-10-19(11-15-21)25-23(28)24-18-6-4-3-5-7-18/h3-15H,2,16H2,1H3,(H2,24,25,28).
What are the key properties of 1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea?
1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea has a molecular weight of 422.58 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea is sourced from PubChem (CID 19712981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).