ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate

C16H18N4O3S — CID 4518279

IUPACethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2cnn(CC)c2)cc1
InChIInChI=1S/C16H18N4O3S/c1-3-20-10-12(9-17-20)14(21)19-16(24)18-13-7-5-11(6-8-13)15(22)23-4-2/h5-10H,3-4H2,1-2H3,(H2,18,19,21,24)
InChIKeyFDIPOYZYVBXTIH-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.21
Rot. Bonds5

About ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate

ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate (PubChem CID 4518279) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate
PubChem CID4518279
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Nameethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2cnn(CC)c2)cc1
InChIInChI=1S/C16H18N4O3S/c1-3-20-10-12(9-17-20)14(21)19-16(24)18-13-7-5-11(6-8-13)15(22)23-4-2/h5-10H,3-4H2,1-2H3,(H2,18,19,21,24)
InChIKeyFDIPOYZYVBXTIH-UHFFFAOYSA-N
XLogP2.21
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 29204718
ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353721
ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569198
ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 1018527
ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17112872
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878
methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate
CID 5016743
ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
CID 19189202
ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate
CID 79959571
ethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate
CID 19462745

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate (CID 4518279) is ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2cnn(CC)c2)cc1.
What is the InChIKey of ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate?
The InChIKey is FDIPOYZYVBXTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-3-20-10-12(9-17-20)14(21)19-16(24)18-13-7-5-11(6-8-13)15(22)23-4-2/h5-10H,3-4H2,1-2H3,(H2,18,19,21,24).
What are the key properties of ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate?
ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate has a molecular weight of 346.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate is sourced from PubChem (CID 4518279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).