1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

C27H26Cl2N4S — CID 17025202

IUPAC1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H26Cl2N4S/c1-19-26(20(2)33(31-19)18-23-13-14-24(28)15-25(23)29)30-27(34)32(16-21-9-5-3-6-10-21)17-22-11-7-4-8-12-22/h3-15H,16-18H2,1-2H3,(H,30,34)
InChIKeyVIGIYARNOXDCSS-UHFFFAOYSA-N
MW509.51 g/mol
LogP7.25
Rot. Bonds7

About 1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 17025202) has the molecular formula C27H26Cl2N4S and a molecular weight of 509.51 g/mol. Its IUPAC name is 1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID17025202
Molecular FormulaC27H26Cl2N4S
Molecular Weight509.51 g/mol
Exact Mass508.13
IUPAC Name1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H26Cl2N4S/c1-19-26(20(2)33(31-19)18-23-13-14-24(28)15-25(23)29)30-27(34)32(16-21-9-5-3-6-10-21)17-22-11-7-4-8-12-22/h3-15H,16-18H2,1-2H3,(H,30,34)
InChIKeyVIGIYARNOXDCSS-UHFFFAOYSA-N
XLogP7.25
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 17025195
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403636
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea
CID 19677783
1-(5-chloro-2-methylphenyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677808
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19334156
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19344384
1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 3320668
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088754
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea
CID 19677805
1-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342602
1-(5-chloro-2-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677886
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395237

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 17025202) is 1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=S)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is VIGIYARNOXDCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4S/c1-19-26(20(2)33(31-19)18-23-13-14-24(28)15-25(23)29)30-27(34)32(16-21-9-5-3-6-10-21)17-22-11-7-4-8-12-22/h3-15H,16-18H2,1-2H3,(H,30,34).
What are the key properties of 1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 509.51 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 17025202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).