3-[(3-aminothiophen-2-yl)methylamino]propanenitrile

C8H11N3S — CID 66385922

IUPAC3-[(3-aminothiophen-2-yl)methylamino]propanenitrile
SMILESN#CCCNCc1sccc1N
InChIInChI=1S/C8H11N3S/c9-3-1-4-11-6-8-7(10)2-5-12-8/h2,5,11H,1,4,6,10H2
InChIKeyJLLDFPYGVLOCMZ-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.33
Rot. Bonds4

About 3-[(3-aminothiophen-2-yl)methylamino]propanenitrile

3-[(3-aminothiophen-2-yl)methylamino]propanenitrile (PubChem CID 66385922) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-[(3-aminothiophen-2-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-aminothiophen-2-yl)methylamino]propanenitrile
PubChem CID66385922
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name3-[(3-aminothiophen-2-yl)methylamino]propanenitrile
SMILESN#CCCNCc1sccc1N
InChIInChI=1S/C8H11N3S/c9-3-1-4-11-6-8-7(10)2-5-12-8/h2,5,11H,1,4,6,10H2
InChIKeyJLLDFPYGVLOCMZ-UHFFFAOYSA-N
XLogP1.33
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminothiophen-2-yl)methylamino]propanenitrile?
The IUPAC name of 3-[(3-aminothiophen-2-yl)methylamino]propanenitrile (CID 66385922) is 3-[(3-aminothiophen-2-yl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(3-aminothiophen-2-yl)methylamino]propanenitrile?
The canonical SMILES for 3-[(3-aminothiophen-2-yl)methylamino]propanenitrile is N#CCCNCc1sccc1N.
What is the InChIKey of 3-[(3-aminothiophen-2-yl)methylamino]propanenitrile?
The InChIKey is JLLDFPYGVLOCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c9-3-1-4-11-6-8-7(10)2-5-12-8/h2,5,11H,1,4,6,10H2.
What are the key properties of 3-[(3-aminothiophen-2-yl)methylamino]propanenitrile?
3-[(3-aminothiophen-2-yl)methylamino]propanenitrile has a molecular weight of 181.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminothiophen-2-yl)methylamino]propanenitrile is sourced from PubChem (CID 66385922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).