1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea

C21H21N3O2S2 — CID 1013091

IUPAC1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)c1
InChIInChI=1S/C21H21N3O2S2/c1-15-12-16(2)14-19(13-15)24-28(25,26)20-10-8-18(9-11-20)23-21(27)22-17-6-4-3-5-7-17/h3-14,24H,1-2H3,(H2,22,23,27)
InChIKeyCCGOLWLWLUHSGR-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.91
Rot. Bonds5

About 1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea

1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea (PubChem CID 1013091) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea
PubChem CID1013091
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)c1
InChIInChI=1S/C21H21N3O2S2/c1-15-12-16(2)14-19(13-15)24-28(25,26)20-10-8-18(9-11-20)23-21(27)22-17-6-4-3-5-7-17/h3-14,24H,1-2H3,(H2,22,23,27)
InChIKeyCCGOLWLWLUHSGR-UHFFFAOYSA-N
XLogP4.91
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea (CID 1013091) is 1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea is Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)c1.
What is the InChIKey of 1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea?
The InChIKey is CCGOLWLWLUHSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-15-12-16(2)14-19(13-15)24-28(25,26)20-10-8-18(9-11-20)23-21(27)22-17-6-4-3-5-7-17/h3-14,24H,1-2H3,(H2,22,23,27).
What are the key properties of 1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea?
1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea has a molecular weight of 411.55 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea is sourced from PubChem (CID 1013091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).