methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate

C21H22N4O2S — CID 19344659

IUPACmethyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cc(C)ccc2C)cn1
InChIInChI=1S/C21H22N4O2S/c1-14-8-9-15(2)19(10-14)24-21(28)23-17-11-22-25(13-17)12-16-6-4-5-7-18(16)20(26)27-3/h4-11,13H,12H2,1-3H3,(H2,23,24,28)
InChIKeyFRNIBVBVPHAJLJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.14
Rot. Bonds5

About methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19344659) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
PubChem CID19344659
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Namemethyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cc(C)ccc2C)cn1
InChIInChI=1S/C21H22N4O2S/c1-14-8-9-15(2)19(10-14)24-21(28)23-17-11-22-25(13-17)12-16-6-4-5-7-18(16)20(26)27-3/h4-11,13H,12H2,1-3H3,(H2,23,24,28)
InChIKeyFRNIBVBVPHAJLJ-UHFFFAOYSA-N
XLogP4.14
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
CID 19344638
methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344649
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344655
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342916
methyl 2-[[4-[(2-chlorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402203
1-(4-methoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679584
methyl 2-[[4-[(5-chloro-2-methoxybenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402411
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea
CID 19344201
1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid
CID 19343584
1-(2-ethoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342898
methyl 5-methyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19679632

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate (CID 19344659) is methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cc(C)ccc2C)cn1.
What is the InChIKey of methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is FRNIBVBVPHAJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-8-9-15(2)19(10-14)24-21(28)23-17-11-22-25(13-17)12-16-6-4-5-7-18(16)20(26)27-3/h4-11,13H,12H2,1-3H3,(H2,23,24,28).
What are the key properties of methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 394.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19344659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).