1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea

C24H27N3O2S2 — CID 5087579

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H27N3O2S2/c1-27(2)31(28,29)22-15-9-14-21(18-22)26-24(30)25-17-16-23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,18,23H,16-17H2,1-2H3,(H2,25,26,30)
InChIKeyFDRYPCFUVQZUPN-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.45
Rot. Bonds8

About 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea (PubChem CID 5087579) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea
PubChem CID5087579
Molecular FormulaC24H27N3O2S2
Molecular Weight453.63 g/mol
Exact Mass453.15
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H27N3O2S2/c1-27(2)31(28,29)22-15-9-14-21(18-22)26-24(30)25-17-16-23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,18,23H,16-17H2,1-2H3,(H2,25,26,30)
InChIKeyFDRYPCFUVQZUPN-UHFFFAOYSA-N
XLogP4.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Urea, 1-phenyl-2-thio-3-(p-tolylsulfonyl)-
CID 726363
1-(4-Iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 87523231
1-Phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 747569
4-[(2E)-3-phenylprop-2-en-1-yl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1213452
Carbonic anhydrase inhibitor 3
CID 38150302
3-(3-Methyl-3-phenethylureido)benzenesulfonamide
CID 157049317
4-ethyl-N-(phenylcarbamothioyl)benzenesulfonamide
CID 955775
1-[4-[(3,5-Dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea
CID 1013091
N-benzyl-4-{[(isobutyrylamino)carbothioyl]amino}-N-methylbenzenesulfonamide
CID 1792408
1-(4-Sulfamoylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 2192287
4-(3-Benzhydrylureido)Benzenesulfonamide
CID 27869350
N-(4-(2-amino-2-methylpropyl)phenyl)-4-(3-benzylureido)benzenesulfonamide
CID 46882236

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea (CID 5087579) is 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea?
The InChIKey is FDRYPCFUVQZUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-27(2)31(28,29)22-15-9-14-21(18-22)26-24(30)25-17-16-23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,18,23H,16-17H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea has a molecular weight of 453.63 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)thiourea is sourced from PubChem (CID 5087579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).