1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C24H22N6O4S3 — CID 19678783

IUPAC1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChIInChI=1S/C24H22N6O4S3/c1-17-5-2-3-6-22(17)29-36(31,32)20-11-7-18(8-12-20)27-24(35)28-19-9-13-21(14-10-19)37(33,34)30-23-25-15-4-16-26-23/h2-16,29H,1H3,(H,25,26,30)(H2,27,28,35)
InChIKeyZLBKAUKWHBCKAH-UHFFFAOYSA-N
MW554.68 g/mol
LogP4.20
Rot. Bonds8

About 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 19678783) has the molecular formula C24H22N6O4S3 and a molecular weight of 554.68 g/mol. Its IUPAC name is 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID19678783
Molecular FormulaC24H22N6O4S3
Molecular Weight554.68 g/mol
Exact Mass554.09
IUPAC Name1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChIInChI=1S/C24H22N6O4S3/c1-17-5-2-3-6-22(17)29-36(31,32)20-11-7-18(8-12-20)27-24(35)28-19-9-13-21(14-10-19)37(33,34)30-23-25-15-4-16-26-23/h2-16,29H,1H3,(H,25,26,30)(H2,27,28,35)
InChIKeyZLBKAUKWHBCKAH-UHFFFAOYSA-N
XLogP4.20
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
CID 19678782
1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2100953
1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 19678720
1-cyclohexyl-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 19678760
1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19675023
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520
1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 17374728
1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2207623
N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-phenylacetamide
CID 22306588
tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate
CID 17378668
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19679458
(2R)-2-(2-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 92681510

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 19678783) is 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is Cc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1.
What is the InChIKey of 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is ZLBKAUKWHBCKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S3/c1-17-5-2-3-6-22(17)29-36(31,32)20-11-7-18(8-12-20)27-24(35)28-19-9-13-21(14-10-19)37(33,34)30-23-25-15-4-16-26-23/h2-16,29H,1H3,(H,25,26,30)(H2,27,28,35).
What are the key properties of 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 554.68 g/mol, XLogP of 4.20, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 19678783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).