ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate

C17H20BrN5O3S — CID 19584606

IUPACethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)Cn2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C17H20BrN5O3S/c1-4-26-16(25)12-5-7-13(8-6-12)19-17(27)21-20-14(24)9-23-11(3)15(18)10(2)22-23/h5-8H,4,9H2,1-3H3,(H,20,24)(H2,19,21,27)
InChIKeyUAXYXZVKSOVIBO-UHFFFAOYSA-N
MW454.35 g/mol
LogP2.46
Rot. Bonds5

About ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate

ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate (PubChem CID 19584606) has the molecular formula C17H20BrN5O3S and a molecular weight of 454.35 g/mol. Its IUPAC name is ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate
PubChem CID19584606
Molecular FormulaC17H20BrN5O3S
Molecular Weight454.35 g/mol
Exact Mass453.05
IUPAC Nameethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)Cn2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C17H20BrN5O3S/c1-4-26-16(25)12-5-7-13(8-6-12)19-17(27)21-20-14(24)9-23-11(3)15(18)10(2)22-23/h5-8H,4,9H2,1-3H3,(H,20,24)(H2,19,21,27)
InChIKeyUAXYXZVKSOVIBO-UHFFFAOYSA-N
XLogP2.46
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate
CID 1295836
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide
CID 62128720
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
N-(4-acetylphenyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 19559886
ethyl 4-[(5-methyl-2-pyridinyl)carbamothioylamino]benzoate
CID 19686092
ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate
CID 2205360
ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate
CID 4282822
ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate
CID 2955199
ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 41376414
ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
CID 19189202
ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate
CID 9271905
ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
CID 24615574

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate (CID 19584606) is ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NNC(=O)Cn2nc(C)c(Br)c2C)cc1.
What is the InChIKey of ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate?
The InChIKey is UAXYXZVKSOVIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O3S/c1-4-26-16(25)12-5-7-13(8-6-12)19-17(27)21-20-14(24)9-23-11(3)15(18)10(2)22-23/h5-8H,4,9H2,1-3H3,(H,20,24)(H2,19,21,27).
What are the key properties of ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate?
ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate has a molecular weight of 454.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate is sourced from PubChem (CID 19584606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).