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

C27H27FN4S — CID 17025195

IUPAC1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(Cc2ccccc2F)c(C)c1NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H27FN4S/c1-20-26(21(2)32(30-20)19-24-15-9-10-16-25(24)28)29-27(33)31(17-22-11-5-3-6-12-22)18-23-13-7-4-8-14-23/h3-16H,17-19H2,1-2H3,(H,29,33)
InChIKeyVQOWMUXENSXZJK-UHFFFAOYSA-N
MW458.61 g/mol
LogP6.09
Rot. Bonds7

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

1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 17025195) has the molecular formula C27H27FN4S and a molecular weight of 458.61 g/mol. Its IUPAC name is 1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID17025195
Molecular FormulaC27H27FN4S
Molecular Weight458.61 g/mol
Exact Mass458.19
IUPAC Name1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(Cc2ccccc2F)c(C)c1NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H27FN4S/c1-20-26(21(2)32(30-20)19-24-15-9-10-16-25(24)28)29-27(33)31(17-22-11-5-3-6-12-22)18-23-13-7-4-8-14-23/h3-16H,17-19H2,1-2H3,(H,29,33)
InChIKeyVQOWMUXENSXZJK-UHFFFAOYSA-N
XLogP6.09
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 56.09
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-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 17025202
1-benzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343683
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19343693
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343728
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylbenzamide
CID 19408274
3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea
CID 19454148
1-(4-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381589
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19343710
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408260
1-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342602
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17379899
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343521

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 17025195) is 1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is Cc1nn(Cc2ccccc2F)c(C)c1NC(=S)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is VQOWMUXENSXZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4S/c1-20-26(21(2)32(30-20)19-24-15-9-10-16-25(24)28)29-27(33)31(17-22-11-5-3-6-12-22)18-23-13-7-4-8-14-23/h3-16H,17-19H2,1-2H3,(H,29,33).
What are the key properties of 1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 458.61 g/mol, XLogP of 6.09, 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-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 17025195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).