1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea

C24H27N3O3S2 — CID 19679001

IUPAC1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)cc1
InChIInChI=1S/C24H27N3O3S2/c1-4-17(2)18-9-11-19(12-10-18)25-24(31)26-20-13-15-21(16-14-20)32(28,29)27-22-7-5-6-8-23(22)30-3/h5-17,27H,4H2,1-3H3,(H2,25,26,31)
InChIKeyCPRYUPZQANEBEU-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.82
Rot. Bonds8

About 1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea

1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea (PubChem CID 19679001) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
PubChem CID19679001
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)cc1
InChIInChI=1S/C24H27N3O3S2/c1-4-17(2)18-9-11-19(12-10-18)25-24(31)26-20-13-15-21(16-14-20)32(28,29)27-22-7-5-6-8-23(22)30-3/h5-17,27H,4H2,1-3H3,(H2,25,26,31)
InChIKeyCPRYUPZQANEBEU-UHFFFAOYSA-N
XLogP5.82
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678993
1-(2-ethoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679035
1-(2-methoxyethyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679043
1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679014
methyl N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamate
CID 678083
1-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-methylurea
CID 149149080
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
CID 19678627
4-butan-2-yl-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 22202165
1-(2-methoxyphenyl)-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
CID 25046157
1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 17284164
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
4-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyphenyl)benzenesulfonamide
CID 22202817

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea (CID 19679001) is 1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea is CCC(C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The InChIKey is CPRYUPZQANEBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-4-17(2)18-9-11-19(12-10-18)25-24(31)26-20-13-15-21(16-14-20)32(28,29)27-22-7-5-6-8-23(22)30-3/h5-17,27H,4H2,1-3H3,(H2,25,26,31).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea?
1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea has a molecular weight of 469.63 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 19679001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).