ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate

C17H22N4O2S — CID 2955199

IUPACethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(C)c2cn(C)nc2C)cc1
InChIInChI=1S/C17H22N4O2S/c1-5-23-16(22)13-6-8-14(9-7-13)19-17(24)18-11(2)15-10-21(4)20-12(15)3/h6-11H,5H2,1-4H3,(H2,18,19,24)
InChIKeyORRUMSHEZKWEDN-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.95
Rot. Bonds5

About ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate

ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate (PubChem CID 2955199) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate
PubChem CID2955199
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Nameethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(C)c2cn(C)nc2C)cc1
InChIInChI=1S/C17H22N4O2S/c1-5-23-16(22)13-6-8-14(9-7-13)19-17(24)18-11(2)15-10-21(4)20-12(15)3/h6-11H,5H2,1-4H3,(H2,18,19,24)
InChIKeyORRUMSHEZKWEDN-UHFFFAOYSA-N
XLogP2.95
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.95
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

ethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate
CID 19462745
ethyl 6-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]pyridine-3-carboxylate
CID 122150645
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate
CID 1295836
ethyl 4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 29204718
4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-N,N-dimethylbenzamide
CID 65192374
1-(1,3-dimethylpyrazol-4-yl)-3-(4-ethoxyphenyl)thiourea
CID 4776356
ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate
CID 2781173
ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate
CID 4518279
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-[(5-methyl-2-pyridinyl)carbamothioylamino]benzoate
CID 19686092
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate (CID 2955199) is ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(C)c2cn(C)nc2C)cc1.
What is the InChIKey of ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate?
The InChIKey is ORRUMSHEZKWEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-5-23-16(22)13-6-8-14(9-7-13)19-17(24)18-11(2)15-10-21(4)20-12(15)3/h6-11H,5H2,1-4H3,(H2,18,19,24).
What are the key properties of ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate?
ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate has a molecular weight of 346.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 2955199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).