1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea

C28H26N4O3S2 — CID 23661274

IUPAC1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C28H26N4O3S2/c33-27(24-14-8-3-9-15-24)30-31-28(36)29-25-16-18-26(19-17-25)37(34,35)32(20-22-10-4-1-5-11-22)21-23-12-6-2-7-13-23/h1-19H,20-21H2,(H,30,33)(H2,29,31,36)
InChIKeyTUYLDPCZEPKHBR-UHFFFAOYSA-N
MW530.68 g/mol
LogP4.71
Rot. Bonds8

About 1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea

1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea (PubChem CID 23661274) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea
PubChem CID23661274
Molecular FormulaC28H26N4O3S2
Molecular Weight530.68 g/mol
Exact Mass530.14
IUPAC Name1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C28H26N4O3S2/c33-27(24-14-8-3-9-15-24)30-31-28(36)29-25-16-18-26(19-17-25)37(34,35)32(20-22-10-4-1-5-11-22)21-23-12-6-2-7-13-23/h1-19H,20-21H2,(H,30,33)(H2,29,31,36)
InChIKeyTUYLDPCZEPKHBR-UHFFFAOYSA-N
XLogP4.71
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea
CID 23661275
N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 730591
N-benzyl-4-chloro-N-[[4-[(propanoylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 26861330
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
N-[4-[benzyl(prop-2-enyl)sulfamoyl]phenyl]acetamide
CID 7919284
methyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate
CID 1119907
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 1259482
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956802
2-[benzenesulfonyl(benzyl)amino]-N-(4-methylphenyl)acetamide
CID 2854852
4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide
CID 20967378
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-phenylacetamide
CID 23913704
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166

Frequently Asked Questions

What is the IUPAC name of 1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea (CID 23661274) is 1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea is O=C(NNC(=S)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea?
The InChIKey is TUYLDPCZEPKHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c33-27(24-14-8-3-9-15-24)30-31-28(36)29-25-16-18-26(19-17-25)37(34,35)32(20-22-10-4-1-5-11-22)21-23-12-6-2-7-13-23/h1-19H,20-21H2,(H,30,33)(H2,29,31,36).
What are the key properties of 1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea?
1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea has a molecular weight of 530.68 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 23661274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).