1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea

C29H24N2O2S2 — CID 19300140

IUPAC1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SCC(=O)c3ccc(-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C29H24N2O2S2/c1-20(32)21-14-16-25(17-15-21)30-29(34)31-26-8-5-9-27(18-26)35-19-28(33)24-12-10-23(11-13-24)22-6-3-2-4-7-22/h2-18H,19H2,1H3,(H2,30,31,34)
InChIKeyPIHFESYHDICNHL-UHFFFAOYSA-N
MW496.66 g/mol
LogP7.34
Rot. Bonds8

About 1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea

1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea (PubChem CID 19300140) has the molecular formula C29H24N2O2S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea
PubChem CID19300140
Molecular FormulaC29H24N2O2S2
Molecular Weight496.66 g/mol
Exact Mass496.13
IUPAC Name1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SCC(=O)c3ccc(-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C29H24N2O2S2/c1-20(32)21-14-16-25(17-15-21)30-29(34)31-26-8-5-9-27(18-26)35-19-28(33)24-12-10-23(11-13-24)22-6-3-2-4-7-22/h2-18H,19H2,1H3,(H2,30,31,34)
InChIKeyPIHFESYHDICNHL-UHFFFAOYSA-N
XLogP7.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
CID 19300127
1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19300075
N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317247
1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea
CID 19318340
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide
CID 19318230
N-(3-phenacylsulfanylphenyl)acetamide
CID 19299397
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 19317209
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
N-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 19299425
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 19317227
1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea
CID 19318355
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 19317196

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea (CID 19300140) is 1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea is CC(=O)c1ccc(NC(=S)Nc2cccc(SCC(=O)c3ccc(-c4ccccc4)cc3)c2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea?
The InChIKey is PIHFESYHDICNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2S2/c1-20(32)21-14-16-25(17-15-21)30-29(34)31-26-8-5-9-27(18-26)35-19-28(33)24-12-10-23(11-13-24)22-6-3-2-4-7-22/h2-18H,19H2,1H3,(H2,30,31,34).
What are the key properties of 1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea?
1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea has a molecular weight of 496.66 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea is sourced from PubChem (CID 19300140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).