1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea

C24H27N3O3S2 — CID 19678912

IUPAC1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
SMILESCCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C24H27N3O3S2/c1-3-4-5-18-6-8-19(9-7-18)25-24(31)26-20-12-16-23(17-13-20)32(28,29)27-21-10-14-22(30-2)15-11-21/h6-17,27H,3-5H2,1-2H3,(H2,25,26,31)
InChIKeyHXWKJKCIOVSKSB-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.65
Rot. Bonds9

About 1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea

1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea (PubChem CID 19678912) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
PubChem CID19678912
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
SMILESCCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C24H27N3O3S2/c1-3-4-5-18-6-8-19(9-7-18)25-24(31)26-20-12-16-23(17-13-20)32(28,29)27-21-10-14-22(30-2)15-11-21/h6-17,27H,3-5H2,1-2H3,(H2,25,26,31)
InChIKeyHXWKJKCIOVSKSB-UHFFFAOYSA-N
XLogP5.65
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.65
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

N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid
CID 174393157
N,N-dibutyl-4-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide
CID 2187490
4-butyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 19683735
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4934132
4-butyl-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 6413238
N-[4-(butylsulfamoyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 17310703
1-(4-methoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678993
N-(4-butylphenyl)-3-iodo-4-methoxybenzenesulfonamide
CID 2975745
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19678591
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 92673900
N-[4-[4-(4-methoxyphenyl)butylsulfamoyl]phenyl]acetamide
CID 110288838

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea (CID 19678912) is 1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea is CCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The InChIKey is HXWKJKCIOVSKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-3-4-5-18-6-8-19(9-7-18)25-24(31)26-20-12-16-23(17-13-20)32(28,29)27-21-10-14-22(30-2)15-11-21/h6-17,27H,3-5H2,1-2H3,(H2,25,26,31).
What are the key properties of 1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea?
1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea has a molecular weight of 469.63 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 19678912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).