1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea

C29H28N4O4S2 — CID 23661275

IUPAC1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea
SMILESCOc1ccc(C(=O)NNC(=S)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C29H28N4O4S2/c1-37-26-16-12-24(13-17-26)28(34)31-32-29(38)30-25-14-18-27(19-15-25)39(35,36)33(20-22-8-4-2-5-9-22)21-23-10-6-3-7-11-23/h2-19H,20-21H2,1H3,(H,31,34)(H2,30,32,38)
InChIKeySQLKXKHJOHDUNP-UHFFFAOYSA-N
MW560.70 g/mol
LogP4.72
Rot. Bonds9

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

1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea (PubChem CID 23661275) has the molecular formula C29H28N4O4S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea
PubChem CID23661275
Molecular FormulaC29H28N4O4S2
Molecular Weight560.70 g/mol
Exact Mass560.16
IUPAC Name1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea
SMILESCOc1ccc(C(=O)NNC(=S)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C29H28N4O4S2/c1-37-26-16-12-24(13-17-26)28(34)31-32-29(38)30-25-14-18-27(19-15-25)39(35,36)33(20-22-8-4-2-5-9-22)21-23-10-6-3-7-11-23/h2-19H,20-21H2,1H3,(H,31,34)(H2,30,32,38)
InChIKeySQLKXKHJOHDUNP-UHFFFAOYSA-N
XLogP4.72
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea
CID 23661274
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956802
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126086784
1-(4-ethoxyphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 5174149
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112832
4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide
CID 22921499
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 21372381
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea?
The IUPAC name of 1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea (CID 23661275) is 1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea is COc1ccc(C(=O)NNC(=S)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea?
The InChIKey is SQLKXKHJOHDUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S2/c1-37-26-16-12-24(13-17-26)28(34)31-32-29(38)30-25-14-18-27(19-15-25)39(35,36)33(20-22-8-4-2-5-9-22)21-23-10-6-3-7-11-23/h2-19H,20-21H2,1H3,(H,31,34)(H2,30,32,38).
What are the key properties of 1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea?
1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea has a molecular weight of 560.70 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea is sourced from PubChem (CID 23661275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).