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

C17H22N4O2S — CID 19462745

IUPACethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(C)c2ccn(CC)n2)cc1
InChIInChI=1S/C17H22N4O2S/c1-4-21-11-10-15(20-21)12(3)18-17(24)19-14-8-6-13(7-9-14)16(22)23-5-2/h6-12H,4-5H2,1-3H3,(H2,18,19,24)
InChIKeyLTQMYUZIVHFHDU-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.13
Rot. Bonds6

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

ethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate (PubChem CID 19462745) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is ethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate
PubChem CID19462745
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Nameethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(C)c2ccn(CC)n2)cc1
InChIInChI=1S/C17H22N4O2S/c1-4-21-11-10-15(20-21)12(3)18-17(24)19-14-8-6-13(7-9-14)16(22)23-5-2/h6-12H,4-5H2,1-3H3,(H2,18,19,24)
InChIKeyLTQMYUZIVHFHDU-UHFFFAOYSA-N
XLogP3.13
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.13
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-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19462727
ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate
CID 2955199
1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea
CID 19462741
ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate
CID 4518279
ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19395023
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
N-[1-(1-ethylpyrazol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 19462670
propyl 4-[(1-ethylpyrazole-3-carbonyl)amino]benzoate
CID 19580076
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate
CID 2781173
1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 19462733
ethyl 4-[(5-methyl-2-pyridinyl)carbamothioylamino]benzoate
CID 19686092

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate (CID 19462745) is ethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(C)c2ccn(CC)n2)cc1.
What is the InChIKey of ethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate?
The InChIKey is LTQMYUZIVHFHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-4-21-11-10-15(20-21)12(3)18-17(24)19-14-8-6-13(7-9-14)16(22)23-5-2/h6-12H,4-5H2,1-3H3,(H2,18,19,24).
What are the key properties of ethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate?
ethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate has a molecular weight of 346.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 19462745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).