5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile

C13H11BrN2S — CID 115742776

IUPAC5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile
SMILESCc1ccc(Br)cc1NCc1ccc(C#N)s1
InChIInChI=1S/C13H11BrN2S/c1-9-2-3-10(14)6-13(9)16-8-12-5-4-11(7-15)17-12/h2-6,16H,8H2,1H3
InChIKeyIUCBDGFRRMZYEK-UHFFFAOYSA-N
MW307.22 g/mol
LogP4.30
Rot. Bonds3

About 5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile

5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile (PubChem CID 115742776) has the molecular formula C13H11BrN2S and a molecular weight of 307.22 g/mol. Its IUPAC name is 5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile
PubChem CID115742776
Molecular FormulaC13H11BrN2S
Molecular Weight307.22 g/mol
Exact Mass305.98
IUPAC Name5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile
SMILESCc1ccc(Br)cc1NCc1ccc(C#N)s1
InChIInChI=1S/C13H11BrN2S/c1-9-2-3-10(14)6-13(9)16-8-12-5-4-11(7-15)17-12/h2-6,16H,8H2,1H3
InChIKeyIUCBDGFRRMZYEK-UHFFFAOYSA-N
XLogP4.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylaniline
CID 102833355
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile
CID 102853084
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile
CID 115675880
3-[(5-bromo-2-methylanilino)methyl]benzonitrile
CID 43729513
5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile
CID 113481571
5-[[(3-bromoquinolin-8-yl)amino]methyl]thiophene-2-carbonitrile
CID 116783421
5-[[(1,5-dimethylpyrazol-4-yl)amino]methyl]thiophene-2-carbonitrile
CID 115899681
5-[[2-(dimethylamino)anilino]methyl]thiophene-2-carbonitrile
CID 113281796
3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 43806136
5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675634
5-[[2-methyl-4-(1,3,4-oxadiazol-2-yl)anilino]methyl]thiophene-2-carbonitrile
CID 115743943
5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743418

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile (CID 115742776) is 5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile is Cc1ccc(Br)cc1NCc1ccc(C#N)s1.
What is the InChIKey of 5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile?
The InChIKey is IUCBDGFRRMZYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2S/c1-9-2-3-10(14)6-13(9)16-8-12-5-4-11(7-15)17-12/h2-6,16H,8H2,1H3.
What are the key properties of 5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile?
5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile has a molecular weight of 307.22 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115742776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).