4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide

C13H21BrN2OS — CID 113478915

IUPAC4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)NCC(C)(C)SC
InChIInChI=1S/C13H21BrN2OS/c1-5-6-16-8-10(14)7-11(16)12(17)15-9-13(2,3)18-4/h7-8H,5-6,9H2,1-4H3,(H,15,17)
InChIKeyWZOSQCNRCNVSRJ-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.53
Rot. Bonds6

About 4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide

4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide (PubChem CID 113478915) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is 4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide
PubChem CID113478915
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC Name4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)NCC(C)(C)SC
InChIInChI=1S/C13H21BrN2OS/c1-5-6-16-8-10(14)7-11(16)12(17)15-9-13(2,3)18-4/h7-8H,5-6,9H2,1-4H3,(H,15,17)
InChIKeyWZOSQCNRCNVSRJ-UHFFFAOYSA-N
XLogP3.53
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-ethyl-N-(2-methyl-2-methylsulfanylpropyl)pyrrole-2-carboxamide
CID 115665017
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903
4-bromo-N-[(2-methylpropan-2-yl)oxy]-1-propylpyrrole-2-carboxamide
CID 107857541
4-bromo-N-[3-(dimethylamino)-3-oxopropyl]-1-propylpyrrole-2-carboxamide
CID 54934711
4-bromo-N-(cyclopropylmethyl)-1-propylpyrrole-2-carboxamide
CID 43640684
4-amino-1-ethyl-N-(2-methyl-2-methylsulfanylpropyl)pyrrole-2-carboxamide
CID 113478489
4-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-1-propylpyrrole-2-carboxamide
CID 114116420
4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide
CID 103461921
4-bromo-1-propyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxamide
CID 79351058
2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792804
4-bromo-N-(2,3-dihydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 66175814

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide (CID 113478915) is 4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide is CCCn1cc(Br)cc1C(=O)NCC(C)(C)SC.
What is the InChIKey of 4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide?
The InChIKey is WZOSQCNRCNVSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-5-6-16-8-10(14)7-11(16)12(17)15-9-13(2,3)18-4/h7-8H,5-6,9H2,1-4H3,(H,15,17).
What are the key properties of 4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide?
4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide has a molecular weight of 333.30 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 113478915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).