3-[(6-methylthiepan-3-yl)amino]propanenitrile

C10H18N2S — CID 166773978

IUPAC3-[(6-methylthiepan-3-yl)amino]propanenitrile
SMILESCC1CCC(NCCC#N)CSC1
InChIInChI=1S/C10H18N2S/c1-9-3-4-10(8-13-7-9)12-6-2-5-11/h9-10,12H,2-4,6-8H2,1H3
InChIKeyWYFCADVIAOCVOD-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.02
Rot. Bonds3

About 3-[(6-methylthiepan-3-yl)amino]propanenitrile

3-[(6-methylthiepan-3-yl)amino]propanenitrile (PubChem CID 166773978) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-[(6-methylthiepan-3-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(6-methylthiepan-3-yl)amino]propanenitrile
PubChem CID166773978
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-[(6-methylthiepan-3-yl)amino]propanenitrile
SMILESCC1CCC(NCCC#N)CSC1
InChIInChI=1S/C10H18N2S/c1-9-3-4-10(8-13-7-9)12-6-2-5-11/h9-10,12H,2-4,6-8H2,1H3
InChIKeyWYFCADVIAOCVOD-UHFFFAOYSA-N
XLogP2.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(6-methylthiepan-3-yl)amino]propanenitrile?
The IUPAC name of 3-[(6-methylthiepan-3-yl)amino]propanenitrile (CID 166773978) is 3-[(6-methylthiepan-3-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(6-methylthiepan-3-yl)amino]propanenitrile?
The canonical SMILES for 3-[(6-methylthiepan-3-yl)amino]propanenitrile is CC1CCC(NCCC#N)CSC1.
What is the InChIKey of 3-[(6-methylthiepan-3-yl)amino]propanenitrile?
The InChIKey is WYFCADVIAOCVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-9-3-4-10(8-13-7-9)12-6-2-5-11/h9-10,12H,2-4,6-8H2,1H3.
What are the key properties of 3-[(6-methylthiepan-3-yl)amino]propanenitrile?
3-[(6-methylthiepan-3-yl)amino]propanenitrile has a molecular weight of 198.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylthiepan-3-yl)amino]propanenitrile is sourced from PubChem (CID 166773978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).