1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea

C22H16N2O2S — CID 118133668

IUPAC1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H16N2O2S/c1-13-6-8-14(9-7-13)23-22(27)24-15-10-11-18-19(12-15)21(26)17-5-3-2-4-16(17)20(18)25/h2-12H,1H3,(H2,23,24,27)
InChIKeyGIUWNKAULMLTMS-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.58
Rot. Bonds2

About 1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea

1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea (PubChem CID 118133668) has the molecular formula C22H16N2O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea
PubChem CID118133668
Molecular FormulaC22H16N2O2S
Molecular Weight372.45 g/mol
Exact Mass372.09
IUPAC Name1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H16N2O2S/c1-13-6-8-14(9-7-13)23-22(27)24-15-10-11-18-19(12-15)21(26)17-5-3-2-4-16(17)20(18)25/h2-12H,1H3,(H2,23,24,27)
InChIKeyGIUWNKAULMLTMS-UHFFFAOYSA-N
XLogP4.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
N-(9,10-dioxoanthracen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7545109
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
CID 14250673
1-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)thiourea
CID 12881179
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
N-[3-[(4-methylphenyl)carbamothioylamino]phenyl]acetamide
CID 19678459
N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3737326
N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971
1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea
CID 46398212
N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 3437517
3-methyl-10-sulfanylideneanthracen-9-one
CID 139845298
1-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)thiourea
CID 53488583

Frequently Asked Questions

What is the IUPAC name of 1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea (CID 118133668) is 1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea?
The InChIKey is GIUWNKAULMLTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2S/c1-13-6-8-14(9-7-13)23-22(27)24-15-10-11-18-19(12-15)21(26)17-5-3-2-4-16(17)20(18)25/h2-12H,1H3,(H2,23,24,27).
What are the key properties of 1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea?
1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea has a molecular weight of 372.45 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 118133668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).