methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate

C20H17BrN4O3S — CID 5016743

IUPACmethyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1
InChIInChI=1S/C20H17BrN4O3S/c1-28-19(27)15-6-8-17(9-7-15)23-20(29)24-18(26)14-4-2-13(3-5-14)11-25-12-16(21)10-22-25/h2-10,12H,11H2,1H3,(H2,23,24,26,29)
InChIKeyYKDTWTAOAUJLAP-UHFFFAOYSA-N
MW473.35 g/mol
LogP3.61
Rot. Bonds5

About methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate

methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate (PubChem CID 5016743) has the molecular formula C20H17BrN4O3S and a molecular weight of 473.35 g/mol. Its IUPAC name is methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate
PubChem CID5016743
Molecular FormulaC20H17BrN4O3S
Molecular Weight473.35 g/mol
Exact Mass472.02
IUPAC Namemethyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1
InChIInChI=1S/C20H17BrN4O3S/c1-28-19(27)15-6-8-17(9-7-15)23-20(29)24-18(26)14-4-2-13(3-5-14)11-25-12-16(21)10-22-25/h2-10,12H,11H2,1H3,(H2,23,24,26,29)
InChIKeyYKDTWTAOAUJLAP-UHFFFAOYSA-N
XLogP3.61
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 53.61
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

4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 3555189
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
4-[(4-bromopyrazol-1-yl)methyl]-N-(2-methylpropyl)benzamide
CID 35529421
methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate
CID 154827636
methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
CID 1207607
methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17218528
ethyl (6S)-2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 996011
ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate
CID 4518279
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide
CID 168521847
methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate
CID 17082787
4-[(4-bromopyrazol-1-yl)methyl]-N-(1,2-oxazol-3-yl)benzamide
CID 35323499
methyl 4-[[4-(ethylcarbamoyl)pyrazol-1-yl]methyl]benzoate
CID 69189191

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate (CID 5016743) is methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate?
The InChIKey is YKDTWTAOAUJLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3S/c1-28-19(27)15-6-8-17(9-7-15)23-20(29)24-18(26)14-4-2-13(3-5-14)11-25-12-16(21)10-22-25/h2-10,12H,11H2,1H3,(H2,23,24,26,29).
What are the key properties of methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate?
methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate has a molecular weight of 473.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 5016743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).