2-[(5-bromothiophen-3-yl)methylamino]acetonitrile

C7H7BrN2S — CID 130688668

IUPAC2-[(5-bromothiophen-3-yl)methylamino]acetonitrile
SMILESN#CCNCc1csc(Br)c1
InChIInChI=1S/C7H7BrN2S/c8-7-3-6(5-11-7)4-10-2-1-9/h3,5,10H,2,4H2
InChIKeyMDXVQFIUHYQJIL-UHFFFAOYSA-N
MW231.12 g/mol
LogP2.12
Rot. Bonds3

About 2-[(5-bromothiophen-3-yl)methylamino]acetonitrile

2-[(5-bromothiophen-3-yl)methylamino]acetonitrile (PubChem CID 130688668) has the molecular formula C7H7BrN2S and a molecular weight of 231.12 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methylamino]acetonitrile
PubChem CID130688668
Molecular FormulaC7H7BrN2S
Molecular Weight231.12 g/mol
Exact Mass229.95
IUPAC Name2-[(5-bromothiophen-3-yl)methylamino]acetonitrile
SMILESN#CCNCc1csc(Br)c1
InChIInChI=1S/C7H7BrN2S/c8-7-3-6(5-11-7)4-10-2-1-9/h3,5,10H,2,4H2
InChIKeyMDXVQFIUHYQJIL-UHFFFAOYSA-N
XLogP2.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methylthiophen-3-yl)methylamino]acetonitrile
CID 127006290
5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile
CID 115673615
methyl 2-[(5-bromothiophen-3-yl)methylamino]acetate
CID 43646902
N-[(5-bromothiophen-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 43432019
N-[(5-bromothiophen-3-yl)methyl]hydroxylamine
CID 82686785
N-[(5-bromothiophen-3-yl)methyl]propan-2-amine
CID 43431930
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 61020534
1-[(5-bromothiophen-3-yl)methylamino]pentan-2-ol
CID 115623310
N-[(5-bromothiophen-3-yl)methyl]-2-methylsulfinylpropan-1-amine
CID 115764037
N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine
CID 115632267
N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide
CID 115595227
N-[(5-bromothiophen-3-yl)methyl]-2-phenylpropan-1-amine
CID 43431962

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methylamino]acetonitrile?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methylamino]acetonitrile (CID 130688668) is 2-[(5-bromothiophen-3-yl)methylamino]acetonitrile.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methylamino]acetonitrile?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methylamino]acetonitrile is N#CCNCc1csc(Br)c1.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methylamino]acetonitrile?
The InChIKey is MDXVQFIUHYQJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2S/c8-7-3-6(5-11-7)4-10-2-1-9/h3,5,10H,2,4H2.
What are the key properties of 2-[(5-bromothiophen-3-yl)methylamino]acetonitrile?
2-[(5-bromothiophen-3-yl)methylamino]acetonitrile has a molecular weight of 231.12 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methylamino]acetonitrile is sourced from PubChem (CID 130688668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).