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

C25H24N2O3S2 — CID 19300128

IUPAC1-(4-acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
SMILESCCOc1ccc(C(=O)CSc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)cc1
InChIInChI=1S/C25H24N2O3S2/c1-3-30-22-13-9-19(10-14-22)24(29)16-32-23-6-4-5-21(15-23)27-25(31)26-20-11-7-18(8-12-20)17(2)28/h4-15H,3,16H2,1-2H3,(H2,26,27,31)
InChIKeyXQNGOUOGGKYEMU-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.07
Rot. Bonds9

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

1-(4-acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea (PubChem CID 19300128) has the molecular formula C25H24N2O3S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
PubChem CID19300128
Molecular FormulaC25H24N2O3S2
Molecular Weight464.61 g/mol
Exact Mass464.12
IUPAC Name1-(4-acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
SMILESCCOc1ccc(C(=O)CSc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)cc1
InChIInChI=1S/C25H24N2O3S2/c1-3-30-22-13-9-19(10-14-22)24(29)16-32-23-6-4-5-21(15-23)27-25(31)26-20-11-7-18(8-12-20)17(2)28/h4-15H,3,16H2,1-2H3,(H2,26,27,31)
InChIKeyXQNGOUOGGKYEMU-UHFFFAOYSA-N
XLogP6.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea (CID 19300128) is 1-(4-acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea is CCOc1ccc(C(=O)CSc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea?
The InChIKey is XQNGOUOGGKYEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S2/c1-3-30-22-13-9-19(10-14-22)24(29)16-32-23-6-4-5-21(15-23)27-25(31)26-20-11-7-18(8-12-20)17(2)28/h4-15H,3,16H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-(4-acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea?
1-(4-acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea has a molecular weight of 464.61 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea is sourced from PubChem (CID 19300128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).