4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide

C13H20BrN3O2S — CID 47384629

IUPAC4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide
SMILESCC(C)CCSCC(=O)NNC(=O)c1cc(Br)cn1C
InChIInChI=1S/C13H20BrN3O2S/c1-9(2)4-5-20-8-12(18)15-16-13(19)11-6-10(14)7-17(11)3/h6-7,9H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyRTXHTISRHUYESE-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.33
Rot. Bonds6

About 4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide

4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide (PubChem CID 47384629) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is 4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide
PubChem CID47384629
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide
SMILESCC(C)CCSCC(=O)NNC(=O)c1cc(Br)cn1C
InChIInChI=1S/C13H20BrN3O2S/c1-9(2)4-5-20-8-12(18)15-16-13(19)11-6-10(14)7-17(11)3/h6-7,9H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyRTXHTISRHUYESE-UHFFFAOYSA-N
XLogP2.33
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-methyl-N'-(2-methylbutanoyl)pyrrole-2-carbohydrazide
CID 42938791
4-bromo-1-methyl-N-(4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 43641586
4-bromo-1-methyl-N'-(2-phenoxyacetyl)pyrrole-2-carbohydrazide
CID 24532941
4-bromo-N'-(4-fluorobenzoyl)-1-methylpyrrole-2-carbohydrazide
CID 27036737
4-bromo-N'-[2-(4-methoxyphenyl)acetyl]-1-methylpyrrole-2-carbohydrazide
CID 24532949
4-bromo-1-methyl-N'-(2-thiophen-2-ylacetyl)pyrrole-2-carbohydrazide
CID 27021573
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 79250303
4-bromo-N'-[2-(4-ethylphenoxy)acetyl]-1-methylpyrrole-2-carbohydrazide
CID 27036889
4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide
CID 27037391
(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063046
(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063050
4-bromo-1-methyl-N-(2-methylpentan-3-yl)pyrrole-2-carboxamide
CID 61470818

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide (CID 47384629) is 4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide is CC(C)CCSCC(=O)NNC(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide?
The InChIKey is RTXHTISRHUYESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-9(2)4-5-20-8-12(18)15-16-13(19)11-6-10(14)7-17(11)3/h6-7,9H,4-5,8H2,1-3H3,(H,15,18)(H,16,19).
What are the key properties of 4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide?
4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide has a molecular weight of 362.29 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N'-[2-(3-methylbutylsulfanyl)acetyl]pyrrole-2-carbohydrazide is sourced from PubChem (CID 47384629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).