2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile

C14H13BrN2S — CID 102840148

IUPAC2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile
SMILESCc1cccc(NC(C#N)c2cc(Br)c(C)s2)c1
InChIInChI=1S/C14H13BrN2S/c1-9-4-3-5-11(6-9)17-13(8-16)14-7-12(15)10(2)18-14/h3-7,13,17H,1-2H3
InChIKeyCHLRKYOTXQATTM-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.80
Rot. Bonds3

About 2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile

2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile (PubChem CID 102840148) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile
PubChem CID102840148
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile
SMILESCc1cccc(NC(C#N)c2cc(Br)c(C)s2)c1
InChIInChI=1S/C14H13BrN2S/c1-9-4-3-5-11(6-9)17-13(8-16)14-7-12(15)10(2)18-14/h3-7,13,17H,1-2H3
InChIKeyCHLRKYOTXQATTM-UHFFFAOYSA-N
XLogP4.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile
CID 102840453
2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile
CID 102840176
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile
CID 102840124
2-(4-bromo-2-fluorophenyl)-2-(3-methylanilino)acetonitrile
CID 54886740
2-(2,3-difluorophenyl)-2-(3-methylanilino)acetonitrile
CID 63669114
2-(3-fluoro-4-methylphenyl)-2-(3-methylanilino)acetonitrile
CID 63648282
2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol
CID 102843406
2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile
CID 102843700
2-(4-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile
CID 61346419
2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile
CID 102843213
methyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methoxyanilino)acetate
CID 102840834
2-(3-bromoanilino)-2-phenylacetonitrile
CID 54887440

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile?
The IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile (CID 102840148) is 2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile.
What is the SMILES notation for 2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile?
The canonical SMILES for 2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile is Cc1cccc(NC(C#N)c2cc(Br)c(C)s2)c1.
What is the InChIKey of 2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile?
The InChIKey is CHLRKYOTXQATTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-9-4-3-5-11(6-9)17-13(8-16)14-7-12(15)10(2)18-14/h3-7,13,17H,1-2H3.
What are the key properties of 2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile?
2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile has a molecular weight of 321.24 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile is sourced from PubChem (CID 102840148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).