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

C25H24N2O4S2 — CID 19300127

IUPAC1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
SMILESCOc1ccc(C(=O)CSc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)cc1OC
InChIInChI=1S/C25H24N2O4S2/c1-16(28)17-7-10-19(11-8-17)26-25(32)27-20-5-4-6-21(14-20)33-15-22(29)18-9-12-23(30-2)24(13-18)31-3/h4-14H,15H2,1-3H3,(H2,26,27,32)
InChIKeyYBCUZHWXEBBUMP-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.69
Rot. Bonds9

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

1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea (PubChem CID 19300127) has the molecular formula C25H24N2O4S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
PubChem CID19300127
Molecular FormulaC25H24N2O4S2
Molecular Weight480.61 g/mol
Exact Mass480.12
IUPAC Name1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
SMILESCOc1ccc(C(=O)CSc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)cc1OC
InChIInChI=1S/C25H24N2O4S2/c1-16(28)17-7-10-19(11-8-17)26-25(32)27-20-5-4-6-21(14-20)33-15-22(29)18-9-12-23(30-2)24(13-18)31-3/h4-14H,15H2,1-3H3,(H2,26,27,32)
InChIKeyYBCUZHWXEBBUMP-UHFFFAOYSA-N
XLogP5.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea
CID 19300140
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 19317227
N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317247
N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 19299592
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide
CID 19318230
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 19317237
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 19317209
1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea
CID 19318340
1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19300075
8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18894865
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea
CID 19300121

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea (CID 19300127) is 1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea is COc1ccc(C(=O)CSc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)cc1OC.
What is the InChIKey of 1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea?
The InChIKey is YBCUZHWXEBBUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S2/c1-16(28)17-7-10-19(11-8-17)26-25(32)27-20-5-4-6-21(14-20)33-15-22(29)18-9-12-23(30-2)24(13-18)31-3/h4-14H,15H2,1-3H3,(H2,26,27,32).
What are the key properties of 1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea?
1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea has a molecular weight of 480.61 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea is sourced from PubChem (CID 19300127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).