1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea

C21H19N3O3S2 — CID 25237665

IUPAC1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
SMILESCC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C21H19N3O3S2/c1-15(25)16-6-5-9-19(14-16)23-21(28)22-17-10-12-20(13-11-17)29(26,27)24-18-7-3-2-4-8-18/h2-14,24H,1H3,(H2,22,23,28)
InChIKeyBZTMUSKLJNKDCV-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.50
Rot. Bonds6

About 1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea

1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea (PubChem CID 25237665) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
PubChem CID25237665
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
SMILESCC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C21H19N3O3S2/c1-15(25)16-6-5-9-19(14-16)23-21(28)22-17-10-12-20(13-11-17)29(26,27)24-18-7-3-2-4-8-18/h2-14,24H,1H3,(H2,22,23,28)
InChIKeyBZTMUSKLJNKDCV-UHFFFAOYSA-N
XLogP4.50
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520
3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4940381
3-acetamido-N-[4-[(4-iodophenyl)sulfamoyl]phenyl]benzamide
CID 2114640
1-(3-acetylphenyl)-3-[4-(methylsulfamoyl)phenyl]urea
CID 2954248
N-[4-[(3-acetylphenyl)sulfamoyl]phenyl]piperidine-1-carboxamide
CID 2985508
1-(3-acetylphenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]urea
CID 2958009
N-(4-acetylphenyl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 7542008
1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075994
4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 1355824
1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride
CID 163329884
1-(3-acetylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]urea
CID 1295236
3-[(4-acetamidophenyl)sulfonylamino]-N-methylbenzamide
CID 31580637

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea (CID 25237665) is 1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea is CC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea?
The InChIKey is BZTMUSKLJNKDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-15(25)16-6-5-9-19(14-16)23-21(28)22-17-10-12-20(13-11-17)29(26,27)24-18-7-3-2-4-8-18/h2-14,24H,1H3,(H2,22,23,28).
What are the key properties of 1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea?
1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea has a molecular weight of 425.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 25237665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).