1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea

C22H23N3O4S2 — CID 25047925

IUPAC1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
SMILESCOc1ccc(NS(=O)(=O)c2cc(OC)ccc2NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C22H23N3O4S2/c1-28-18-10-8-17(9-11-18)25-31(26,27)21-14-19(29-2)12-13-20(21)24-22(30)23-15-16-6-4-3-5-7-16/h3-14,25H,15H2,1-2H3,(H2,23,24,30)
InChIKeySGRPIUZBHUVFIZ-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.99
Rot. Bonds8

About 1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea

1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea (PubChem CID 25047925) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
PubChem CID25047925
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Name1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
SMILESCOc1ccc(NS(=O)(=O)c2cc(OC)ccc2NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C22H23N3O4S2/c1-28-18-10-8-17(9-11-18)25-31(26,27)21-14-19(29-2)12-13-20(21)24-22(30)23-15-16-6-4-3-5-7-16/h3-14,25H,15H2,1-2H3,(H2,23,24,30)
InChIKeySGRPIUZBHUVFIZ-UHFFFAOYSA-N
XLogP3.99
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.99
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

1-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-methylthiourea
CID 25044379
1-ethyl-3-[2-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea
CID 25037283
1-[2-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-3-(4-methoxyphenyl)thiourea
CID 25035110
1-[(4-methoxyphenyl)methyl]-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea
CID 42992972
1-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 25043502
1-(2,4-dimethylphenyl)-3-[2-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]thiourea
CID 25039010
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
2,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2208419
1-(2-tert-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8627741
1-[2-[(4-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-3-cyclohexylthiourea
CID 25046526
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea (CID 25047925) is 1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea is COc1ccc(NS(=O)(=O)c2cc(OC)ccc2NC(=S)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The InChIKey is SGRPIUZBHUVFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-28-18-10-8-17(9-11-18)25-31(26,27)21-14-19(29-2)12-13-20(21)24-22(30)23-15-16-6-4-3-5-7-16/h3-14,25H,15H2,1-2H3,(H2,23,24,30).
What are the key properties of 1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea?
1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea has a molecular weight of 457.58 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 25047925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).