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

C10H14N2S — CID 115231648

IUPAC4-[methyl-(3-methylthiophen-2-yl)amino]butanenitrile
SMILESCc1ccsc1N(C)CCCC#N
InChIInChI=1S/C10H14N2S/c1-9-5-8-13-10(9)12(2)7-4-3-6-11/h5,8H,3-4,7H2,1-2H3
InChIKeyQURBOVUFQRLFPW-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.80
Rot. Bonds4

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

4-[methyl-(3-methylthiophen-2-yl)amino]butanenitrile (PubChem CID 115231648) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 4-[methyl-(3-methylthiophen-2-yl)amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl-(3-methylthiophen-2-yl)amino]butanenitrile
PubChem CID115231648
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name4-[methyl-(3-methylthiophen-2-yl)amino]butanenitrile
SMILESCc1ccsc1N(C)CCCC#N
InChIInChI=1S/C10H14N2S/c1-9-5-8-13-10(9)12(2)7-4-3-6-11/h5,8H,3-4,7H2,1-2H3
InChIKeyQURBOVUFQRLFPW-UHFFFAOYSA-N
XLogP2.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.80
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)amino]butanenitrile?
The IUPAC name of 4-[methyl-(3-methylthiophen-2-yl)amino]butanenitrile (CID 115231648) is 4-[methyl-(3-methylthiophen-2-yl)amino]butanenitrile.
What is the SMILES notation for 4-[methyl-(3-methylthiophen-2-yl)amino]butanenitrile?
The canonical SMILES for 4-[methyl-(3-methylthiophen-2-yl)amino]butanenitrile is Cc1ccsc1N(C)CCCC#N.
What is the InChIKey of 4-[methyl-(3-methylthiophen-2-yl)amino]butanenitrile?
The InChIKey is QURBOVUFQRLFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-9-5-8-13-10(9)12(2)7-4-3-6-11/h5,8H,3-4,7H2,1-2H3.
What are the key properties of 4-[methyl-(3-methylthiophen-2-yl)amino]butanenitrile?
4-[methyl-(3-methylthiophen-2-yl)amino]butanenitrile has a molecular weight of 194.30 g/mol, XLogP of 2.80, 4 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)amino]butanenitrile is sourced from PubChem (CID 115231648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).