ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate

C21H22N4O2S — CID 19395023

IUPACethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccn(Cc3ccccc3C)n2)cc1
InChIInChI=1S/C21H22N4O2S/c1-3-27-20(26)16-8-10-18(11-9-16)22-21(28)23-19-12-13-25(24-19)14-17-7-5-4-6-15(17)2/h4-13H,3,14H2,1-2H3,(H2,22,23,24,28)
InChIKeyXQRXMOKGNBOKBW-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.23
Rot. Bonds6

About ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate

ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate (PubChem CID 19395023) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
PubChem CID19395023
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Nameethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccn(Cc3ccccc3C)n2)cc1
InChIInChI=1S/C21H22N4O2S/c1-3-27-20(26)16-8-10-18(11-9-16)22-21(28)23-19-12-13-25(24-19)14-17-7-5-4-6-15(17)2/h4-13H,3,14H2,1-2H3,(H2,22,23,24,28)
InChIKeyXQRXMOKGNBOKBW-UHFFFAOYSA-N
XLogP4.23
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.23
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

1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19677241
ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19677282
ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19677277
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19677270
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19344538
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19395020
ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19397174
1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 19399205
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19677280
ethyl 4-[(5-methyl-2-pyridinyl)carbamothioylamino]benzoate
CID 19686092

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate (CID 19395023) is ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Nc2ccn(Cc3ccccc3C)n2)cc1.
What is the InChIKey of ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate?
The InChIKey is XQRXMOKGNBOKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-3-27-20(26)16-8-10-18(11-9-16)22-21(28)23-19-12-13-25(24-19)14-17-7-5-4-6-15(17)2/h4-13H,3,14H2,1-2H3,(H2,22,23,24,28).
What are the key properties of ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate?
ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate has a molecular weight of 394.50 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 19395023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).