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

C24H24N2O2S2 — CID 19300092

IUPAC1-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea
SMILESCCOc1ccc(C(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C24H24N2O2S2/c1-3-28-21-13-9-18(10-14-21)23(27)16-30-22-6-4-5-20(15-22)26-24(29)25-19-11-7-17(2)8-12-19/h4-15H,3,16H2,1-2H3,(H2,25,26,29)
InChIKeyWJCYCOAXTAGCOU-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.18
Rot. Bonds8

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

1-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea (PubChem CID 19300092) has the molecular formula C24H24N2O2S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea
PubChem CID19300092
Molecular FormulaC24H24N2O2S2
Molecular Weight436.60 g/mol
Exact Mass436.13
IUPAC Name1-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea
SMILESCCOc1ccc(C(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C24H24N2O2S2/c1-3-28-21-13-9-18(10-14-21)23(27)16-30-22-6-4-5-20(15-22)26-24(29)25-19-11-7-17(2)8-12-19/h4-15H,3,16H2,1-2H3,(H2,25,26,29)
InChIKeyWJCYCOAXTAGCOU-UHFFFAOYSA-N
XLogP6.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.18
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-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea (CID 19300092) is 1-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea is CCOc1ccc(C(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1.
What is the InChIKey of 1-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea?
The InChIKey is WJCYCOAXTAGCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S2/c1-3-28-21-13-9-18(10-14-21)23(27)16-30-22-6-4-5-20(15-22)26-24(29)25-19-11-7-17(2)8-12-19/h4-15H,3,16H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea?
1-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea has a molecular weight of 436.60 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 19300092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).