4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide

C15H16BrN3O2S — CID 9255783

IUPAC4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1ccc(C)c(SCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C15H16BrN3O2S/c1-9-3-4-10(2)13(5-9)22-8-14(20)18-19-15(21)12-6-11(16)7-17-12/h3-7,17H,8H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyFDFCDXUTQBTICB-UHFFFAOYSA-N
MW382.28 g/mol
LogP2.95
Rot. Bonds4

About 4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 9255783) has the molecular formula C15H16BrN3O2S and a molecular weight of 382.28 g/mol. Its IUPAC name is 4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
PubChem CID9255783
Molecular FormulaC15H16BrN3O2S
Molecular Weight382.28 g/mol
Exact Mass381.01
IUPAC Name4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1ccc(C)c(SCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C15H16BrN3O2S/c1-9-3-4-10(2)13(5-9)22-8-14(20)18-19-15(21)12-6-11(16)7-17-12/h3-7,17H,8H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyFDFCDXUTQBTICB-UHFFFAOYSA-N
XLogP2.95
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
CID 31421529
4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
CID 9256313
4-bromo-N'-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 34280698
4-bromo-N'-(3-methylbutanoyl)-1H-pyrrole-2-carbohydrazide
CID 18121265
4-bromo-N'-[2-(2-methoxy-4-methylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 31597699
4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
CID 31421632
4-bromo-N'-(3,4-dimethylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 9255934
N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-ethoxybenzohydrazide
CID 9492725
N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyridine-3-carbohydrazide
CID 26641197
4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
CID 9256254
2-(2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109465
4-bromo-N'-[3-(4-fluorophenyl)propanoyl]-1H-pyrrole-2-carbohydrazide
CID 9256765

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide (CID 9255783) is 4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide is Cc1ccc(C)c(SCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1.
What is the InChIKey of 4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is FDFCDXUTQBTICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2S/c1-9-3-4-10(2)13(5-9)22-8-14(20)18-19-15(21)12-6-11(16)7-17-12/h3-7,17H,8H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 382.28 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 9255783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).