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

C22H22ClN3O2S2 — CID 25042507

IUPAC1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(C)c(C)c2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C22H22ClN3O2S2/c1-14-8-11-20(25-22(29)24-17-10-9-15(2)16(3)13-17)21(12-14)30(27,28)26-19-7-5-4-6-18(19)23/h4-13,26H,1-3H3,(H2,24,25,29)
InChIKeyNKSTVCSDFIRMGP-UHFFFAOYSA-N
MW460.02 g/mol
LogP5.87
Rot. Bonds5

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

1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 25042507) has the molecular formula C22H22ClN3O2S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea
PubChem CID25042507
Molecular FormulaC22H22ClN3O2S2
Molecular Weight460.02 g/mol
Exact Mass459.08
IUPAC Name1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(C)c(C)c2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C22H22ClN3O2S2/c1-14-8-11-20(25-22(29)24-17-10-9-15(2)16(3)13-17)21(12-14)30(27,28)26-19-7-5-4-6-18(19)23/h4-13,26H,1-3H3,(H2,24,25,29)
InChIKeyNKSTVCSDFIRMGP-UHFFFAOYSA-N
XLogP5.87
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea
CID 25036024
1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 24501778
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3911593
N-(2-chlorophenyl)-4-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 9411375
1-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]-3-(4-phenoxyphenyl)thiourea
CID 25047088
1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679014
N-(2-chlorophenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126385388
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-2-methylsulfanylacetamide
CID 9243850
(2R)-N-[3-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-2-methylbutanamide
CID 35560710
N-(2-chlorophenyl)-2-[2-(3,5-dichlorobenzoyl)hydrazinyl]-5-methylbenzenesulfonamide
CID 59508547
1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
CID 977185
N-(2-chlorophenyl)-3-[(3,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 1241946

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea (CID 25042507) is 1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(C)c(C)c2)c(S(=O)(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of 1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is NKSTVCSDFIRMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S2/c1-14-8-11-20(25-22(29)24-17-10-9-15(2)16(3)13-17)21(12-14)30(27,28)26-19-7-5-4-6-18(19)23/h4-13,26H,1-3H3,(H2,24,25,29).
What are the key properties of 1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea?
1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 460.02 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 25042507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).