1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea

C26H22IN3O3S2 — CID 25047088

IUPAC1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)c(S(=O)(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C26H22IN3O3S2/c1-18-7-16-24(25(17-18)35(31,32)30-21-10-8-19(27)9-11-21)29-26(34)28-20-12-14-23(15-13-20)33-22-5-3-2-4-6-22/h2-17,30H,1H3,(H2,28,29,34)
InChIKeyBYMSXTFTDDCEQE-UHFFFAOYSA-N
MW615.52 g/mol
LogP7.00
Rot. Bonds7

About 1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea

1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea (PubChem CID 25047088) has the molecular formula C26H22IN3O3S2 and a molecular weight of 615.52 g/mol. Its IUPAC name is 1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea
PubChem CID25047088
Molecular FormulaC26H22IN3O3S2
Molecular Weight615.52 g/mol
Exact Mass615.01
IUPAC Name1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)c(S(=O)(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C26H22IN3O3S2/c1-18-7-16-24(25(17-18)35(31,32)30-21-10-8-19(27)9-11-21)29-26(34)28-20-12-14-23(15-13-20)33-22-5-3-2-4-6-22/h2-17,30H,1H3,(H2,28,29,34)
InChIKeyBYMSXTFTDDCEQE-UHFFFAOYSA-N
XLogP7.00
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.52
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea
CID 25036024
1-ethyl-3-[2-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea
CID 25037283
1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea
CID 25042507
1-(2,4-dimethylphenyl)-3-[2-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]thiourea
CID 25039010
1-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 25043502
1-[2-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-3-(4-methoxyphenyl)thiourea
CID 25035110
1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 25047925
1-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-methylthiourea
CID 25044379
1-(4-fluoro-3-methylphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53488596
1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea
CID 2621118
1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea
CID 134097455
1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 39829886

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea (CID 25047088) is 1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)c(S(=O)(=O)Nc2ccc(I)cc2)c1.
What is the InChIKey of 1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea?
The InChIKey is BYMSXTFTDDCEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22IN3O3S2/c1-18-7-16-24(25(17-18)35(31,32)30-21-10-8-19(27)9-11-21)29-26(34)28-20-12-14-23(15-13-20)33-22-5-3-2-4-6-22/h2-17,30H,1H3,(H2,28,29,34).
What are the key properties of 1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea?
1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 615.52 g/mol, XLogP of 7.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 25047088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).