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

C22H22IN3O2S2 — CID 25036024

IUPAC1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(C)cc2S(=O)(=O)Nc2ccc(I)cc2)c(C)c1
InChIInChI=1S/C22H22IN3O2S2/c1-14-4-10-19(16(3)12-14)24-22(29)25-20-11-5-15(2)13-21(20)30(27,28)26-18-8-6-17(23)7-9-18/h4-13,26H,1-3H3,(H2,24,25,29)
InChIKeyCUUNSPZVJQHUNJ-UHFFFAOYSA-N
MW551.48 g/mol
LogP5.83
Rot. Bonds5

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

1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea (PubChem CID 25036024) has the molecular formula C22H22IN3O2S2 and a molecular weight of 551.48 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea
PubChem CID25036024
Molecular FormulaC22H22IN3O2S2
Molecular Weight551.48 g/mol
Exact Mass551.02
IUPAC Name1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(C)cc2S(=O)(=O)Nc2ccc(I)cc2)c(C)c1
InChIInChI=1S/C22H22IN3O2S2/c1-14-4-10-19(16(3)12-14)24-22(29)25-20-11-5-15(2)13-21(20)30(27,28)26-18-8-6-17(23)7-9-18/h4-13,26H,1-3H3,(H2,24,25,29)
InChIKeyCUUNSPZVJQHUNJ-UHFFFAOYSA-N
XLogP5.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea
CID 25047088
1-(2,4-dimethylphenyl)-3-[2-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]thiourea
CID 25039010
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
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873
4-chloro-N-(2,4-dimethylphenyl)-3-(phenylsulfamoyl)benzamide
CID 4655092
N-(2,4-dimethylphenyl)acetamide;N-(4-iodo-2-methylphenyl)acetamide
CID 90975910
1-tert-butyl-3-(2,4-dimethylphenyl)thiourea
CID 2797643
1-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-methylthiourea
CID 25044379
4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]-N-(4-iodo-2-methylphenyl)benzamide
CID 3587914
N-(2,4-dimethylphenyl)-5-[(2,4-dimethylphenyl)sulfonylamino]pyridine-3-carboxamide
CID 20960019
N-(4-iodophenyl)-2-methoxy-4-methylbenzenesulfonamide
CID 50876651

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea (CID 25036024) is 1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea is Cc1ccc(NC(=S)Nc2ccc(C)cc2S(=O)(=O)Nc2ccc(I)cc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea?
The InChIKey is CUUNSPZVJQHUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN3O2S2/c1-14-4-10-19(16(3)12-14)24-22(29)25-20-11-5-15(2)13-21(20)30(27,28)26-18-8-6-17(23)7-9-18/h4-13,26H,1-3H3,(H2,24,25,29).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea?
1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea has a molecular weight of 551.48 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea is sourced from PubChem (CID 25036024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).