4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile

C11H16N2S — CID 47014066

IUPAC4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile
SMILESCc1ccsc1CN(C)CCCC#N
InChIInChI=1S/C11H16N2S/c1-10-5-8-14-11(10)9-13(2)7-4-3-6-12/h5,8H,3-4,7,9H2,1-2H3
InChIKeyRSVLSZQVTOVWLZ-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.79
Rot. Bonds5

About 4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile

4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile (PubChem CID 47014066) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile
PubChem CID47014066
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile
SMILESCc1ccsc1CN(C)CCCC#N
InChIInChI=1S/C11H16N2S/c1-10-5-8-14-11(10)9-13(2)7-4-3-6-12/h5,8H,3-4,7,9H2,1-2H3
InChIKeyRSVLSZQVTOVWLZ-UHFFFAOYSA-N
XLogP2.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
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 4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile?
The IUPAC name of 4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile (CID 47014066) is 4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile.
What is the SMILES notation for 4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile?
The canonical SMILES for 4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile is Cc1ccsc1CN(C)CCCC#N.
What is the InChIKey of 4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile?
The InChIKey is RSVLSZQVTOVWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-10-5-8-14-11(10)9-13(2)7-4-3-6-12/h5,8H,3-4,7,9H2,1-2H3.
What are the key properties of 4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile?
4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile has a molecular weight of 208.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile is sourced from PubChem (CID 47014066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).