1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C24H25N7O2S2 — CID 19679458

IUPAC1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCc1ccc(Cn2nc(C)c(NC(=S)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2C)cc1
InChIInChI=1S/C24H25N7O2S2/c1-16-5-7-19(8-6-16)15-31-18(3)22(17(2)29-31)28-24(34)27-20-9-11-21(12-10-20)35(32,33)30-23-25-13-4-14-26-23/h4-14H,15H2,1-3H3,(H,25,26,30)(H2,27,28,34)
InChIKeyLWDRNNUGXDBEGE-UHFFFAOYSA-N
MW507.65 g/mol
LogP4.26
Rot. Bonds7

About 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 19679458) has the molecular formula C24H25N7O2S2 and a molecular weight of 507.65 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID19679458
Molecular FormulaC24H25N7O2S2
Molecular Weight507.65 g/mol
Exact Mass507.15
IUPAC Name1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCc1ccc(Cn2nc(C)c(NC(=S)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2C)cc1
InChIInChI=1S/C24H25N7O2S2/c1-16-5-7-19(8-6-16)15-31-18(3)22(17(2)29-31)28-24(34)27-20-9-11-21(12-10-20)35(32,33)30-23-25-13-4-14-26-23/h4-14H,15H2,1-3H3,(H,25,26,30)(H2,27,28,34)
InChIKeyLWDRNNUGXDBEGE-UHFFFAOYSA-N
XLogP4.26
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea
CID 19677153
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342962
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22203047
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 19525155
1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2100953
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342478
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-prop-2-enylthiourea
CID 19679450
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19344444

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 19679458) is 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is Cc1ccc(Cn2nc(C)c(NC(=S)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2C)cc1.
What is the InChIKey of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is LWDRNNUGXDBEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S2/c1-16-5-7-19(8-6-16)15-31-18(3)22(17(2)29-31)28-24(34)27-20-9-11-21(12-10-20)35(32,33)30-23-25-13-4-14-26-23/h4-14H,15H2,1-3H3,(H,25,26,30)(H2,27,28,34).
What are the key properties of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 507.65 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 19679458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).