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

C8H10N2S — CID 127006290

IUPAC2-[(5-methylthiophen-3-yl)methylamino]acetonitrile
SMILESCc1cc(CNCC#N)cs1
InChIInChI=1S/C8H10N2S/c1-7-4-8(6-11-7)5-10-3-2-9/h4,6,10H,3,5H2,1H3
InChIKeyZPFRMJSQDGLNCW-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.67
Rot. Bonds3

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

2-[(5-methylthiophen-3-yl)methylamino]acetonitrile (PubChem CID 127006290) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 2-[(5-methylthiophen-3-yl)methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(5-methylthiophen-3-yl)methylamino]acetonitrile
PubChem CID127006290
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name2-[(5-methylthiophen-3-yl)methylamino]acetonitrile
SMILESCc1cc(CNCC#N)cs1
InChIInChI=1S/C8H10N2S/c1-7-4-8(6-11-7)5-10-3-2-9/h4,6,10H,3,5H2,1H3
InChIKeyZPFRMJSQDGLNCW-UHFFFAOYSA-N
XLogP1.67
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.67
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-bromothiophen-3-yl)methylamino]acetonitrile
CID 130688668
2-methoxy-N-[(5-methylthiophen-3-yl)methyl]ethanamine
CID 65104473
N-[(5-methylthiophen-3-yl)methyl]formamide
CID 127006311
ethane;4-ethyl-2-methylthiophene
CID 143587755
2-[(6-methylnaphthalen-2-yl)methylamino]acetonitrile
CID 115131051
2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile
CID 130558571
methyl 2-(5-methylthiophen-3-yl)acetate
CID 70418806
2-methyl-N-[2-(5-methylthiophen-3-yl)ethyl]propan-1-amine
CID 65104535
1-N-[(5-methylthiophen-3-yl)methyl]cyclobutane-1,3-diamine
CID 127006298
4-(butylaminomethyl)thiophene-2-carbonitrile
CID 165444806
2,3-dimethyl-N-[(5-methylthiophen-3-yl)methyl]cyclobutan-1-amine
CID 131160728
4-methyl-N-[(5-methylthiophen-3-yl)methyl]thiolan-3-amine
CID 130993198

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-3-yl)methylamino]acetonitrile?
The IUPAC name of 2-[(5-methylthiophen-3-yl)methylamino]acetonitrile (CID 127006290) is 2-[(5-methylthiophen-3-yl)methylamino]acetonitrile.
What is the SMILES notation for 2-[(5-methylthiophen-3-yl)methylamino]acetonitrile?
The canonical SMILES for 2-[(5-methylthiophen-3-yl)methylamino]acetonitrile is Cc1cc(CNCC#N)cs1.
What is the InChIKey of 2-[(5-methylthiophen-3-yl)methylamino]acetonitrile?
The InChIKey is ZPFRMJSQDGLNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-7-4-8(6-11-7)5-10-3-2-9/h4,6,10H,3,5H2,1H3.
What are the key properties of 2-[(5-methylthiophen-3-yl)methylamino]acetonitrile?
2-[(5-methylthiophen-3-yl)methylamino]acetonitrile has a molecular weight of 166.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-3-yl)methylamino]acetonitrile is sourced from PubChem (CID 127006290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).