4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide

C11H17BrN2OS — CID 51890312

IUPAC4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCSCCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C11H17BrN2OS/c1-8(2)14-7-9(12)6-10(14)11(15)13-4-5-16-3/h6-8H,4-5H2,1-3H3,(H,13,15)
InChIKeyBYXDAZMZGQHIRX-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.92
Rot. Bonds5

About 4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 51890312) has the molecular formula C11H17BrN2OS and a molecular weight of 305.24 g/mol. Its IUPAC name is 4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID51890312
Molecular FormulaC11H17BrN2OS
Molecular Weight305.24 g/mol
Exact Mass304.02
IUPAC Name4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCSCCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C11H17BrN2OS/c1-8(2)14-7-9(12)6-10(14)11(15)13-4-5-16-3/h6-8H,4-5H2,1-3H3,(H,13,15)
InChIKeyBYXDAZMZGQHIRX-UHFFFAOYSA-N
XLogP2.92
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide (CID 51890312) is 4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide is CSCCNC(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of 4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is BYXDAZMZGQHIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS/c1-8(2)14-7-9(12)6-10(14)11(15)13-4-5-16-3/h6-8H,4-5H2,1-3H3,(H,13,15).
What are the key properties of 4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 305.24 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methylsulfanylethyl)-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 51890312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).