1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea

C22H23N3O4S3 — CID 118713281

IUPAC1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea
SMILESCc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(=S)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C22H23N3O4S3/c1-17-7-11-20(12-8-17)31(26,27)23-16-15-18-9-13-21(14-10-18)32(28,29)25-22(30)24-19-5-3-2-4-6-19/h2-14,23H,15-16H2,1H3,(H2,24,25,30)
InChIKeyBBUUTEDYYCEGTG-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.19
Rot. Bonds8

About 1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea

1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea (PubChem CID 118713281) has the molecular formula C22H23N3O4S3 and a molecular weight of 489.64 g/mol. Its IUPAC name is 1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea
PubChem CID118713281
Molecular FormulaC22H23N3O4S3
Molecular Weight489.64 g/mol
Exact Mass489.09
IUPAC Name1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea
SMILESCc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(=S)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C22H23N3O4S3/c1-17-7-11-20(12-8-17)31(26,27)23-16-15-18-9-13-21(14-10-18)32(28,29)25-22(30)24-19-5-3-2-4-6-19/h2-14,23H,15-16H2,1H3,(H2,24,25,30)
InChIKeyBBUUTEDYYCEGTG-UHFFFAOYSA-N
XLogP3.19
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191397
1-(4-ethylphenyl)sulfonyl-3-phenylthiourea
CID 955775
1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea
CID 118713288
2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid
CID 174393157
N-[2-(4-hydroxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 10424386
2-(4-methylphenoxy)-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
CID 2980531
N-[2-(4-tert-butylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 171485871
1-[4-(ethylsulfamoyl)phenyl]-3-phenylthiourea
CID 19680507
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
4-[2-(4-fluorophenyl)ethylsulfamoyl]-N-phenylbenzamide
CID 109061048
2-(2-methylphenyl)-N-[4-(2-phenylethylsulfamoyl)phenyl]acetamide
CID 17145873
3-methyl-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4288383

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea?
The IUPAC name of 1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea (CID 118713281) is 1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea.
What is the SMILES notation for 1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea?
The canonical SMILES for 1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea is Cc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(=S)Nc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea?
The InChIKey is BBUUTEDYYCEGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S3/c1-17-7-11-20(12-8-17)31(26,27)23-16-15-18-9-13-21(14-10-18)32(28,29)25-22(30)24-19-5-3-2-4-6-19/h2-14,23H,15-16H2,1H3,(H2,24,25,30).
What are the key properties of 1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea?
1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea has a molecular weight of 489.64 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea is sourced from PubChem (CID 118713281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).