N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide

C13H18BrNOS — CID 78760934

IUPACN-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(C)C)c(Br)c1
InChIInChI=1S/C13H18BrNOS/c1-9(2)7-17-8-13(16)15-12-5-4-10(3)6-11(12)14/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyKABPLXHFECAVHB-UHFFFAOYSA-N
MW316.26 g/mol
LogP4.09
Rot. Bonds5

About N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide

N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide (PubChem CID 78760934) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide
PubChem CID78760934
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC NameN-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(C)C)c(Br)c1
InChIInChI=1S/C13H18BrNOS/c1-9(2)7-17-8-13(16)15-12-5-4-10(3)6-11(12)14/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyKABPLXHFECAVHB-UHFFFAOYSA-N
XLogP4.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773387
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81223180
N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide
CID 113000579
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-methylpropanamide
CID 113000553
N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide
CID 82124662
N-(2-bromo-4-methylphenyl)-2-[2-methylpropyl(propan-2-yl)amino]acetamide
CID 38801147
2-(2-amino-5-bromophenyl)sulfanyl-N-(2-bromo-4-methylphenyl)acetamide
CID 79519578
N-(2-bromo-4-methylphenyl)-3-phenylbutanamide
CID 47096965
N-(2-bromo-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914907
2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838636
N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide
CID 79681828

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide (CID 78760934) is N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide is Cc1ccc(NC(=O)CSCC(C)C)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide?
The InChIKey is KABPLXHFECAVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-9(2)7-17-8-13(16)15-12-5-4-10(3)6-11(12)14/h4-6,9H,7-8H2,1-3H3,(H,15,16).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide?
N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide has a molecular weight of 316.26 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide is sourced from PubChem (CID 78760934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).