3-[(3-methylthiophen-2-yl)methylamino]butanenitrile

C10H14N2S — CID 78953450

IUPAC3-[(3-methylthiophen-2-yl)methylamino]butanenitrile
SMILESCc1ccsc1CNC(C)CC#N
InChIInChI=1S/C10H14N2S/c1-8-4-6-13-10(8)7-12-9(2)3-5-11/h4,6,9,12H,3,7H2,1-2H3
InChIKeyGBCTUQDXLOUBLP-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.45
Rot. Bonds4

About 3-[(3-methylthiophen-2-yl)methylamino]butanenitrile

3-[(3-methylthiophen-2-yl)methylamino]butanenitrile (PubChem CID 78953450) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-[(3-methylthiophen-2-yl)methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(3-methylthiophen-2-yl)methylamino]butanenitrile
PubChem CID78953450
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name3-[(3-methylthiophen-2-yl)methylamino]butanenitrile
SMILESCc1ccsc1CNC(C)CC#N
InChIInChI=1S/C10H14N2S/c1-8-4-6-13-10(8)7-12-9(2)3-5-11/h4,6,9,12H,3,7H2,1-2H3
InChIKeyGBCTUQDXLOUBLP-UHFFFAOYSA-N
XLogP2.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromothiophen-2-yl)methylamino]butanenitrile
CID 78924538
4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine
CID 115660494
3-methyl-2-N-[(3-methylthiophen-2-yl)methyl]butane-1,2-diamine
CID 106345068
(1R)-1-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 81350040
1-cyclopropyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 115712849
N,N-dimethyl-2-[(3-methylthiophen-2-yl)methylamino]propanamide
CID 43573926
1-(4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 43180807
N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 79822198
N-ethyl-2-[(3-methylthiophen-2-yl)methylamino]propanamide
CID 43400102
3-cyano-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115173840
3-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904562
2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile
CID 115131313

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylthiophen-2-yl)methylamino]butanenitrile?
The IUPAC name of 3-[(3-methylthiophen-2-yl)methylamino]butanenitrile (CID 78953450) is 3-[(3-methylthiophen-2-yl)methylamino]butanenitrile.
What is the SMILES notation for 3-[(3-methylthiophen-2-yl)methylamino]butanenitrile?
The canonical SMILES for 3-[(3-methylthiophen-2-yl)methylamino]butanenitrile is Cc1ccsc1CNC(C)CC#N.
What is the InChIKey of 3-[(3-methylthiophen-2-yl)methylamino]butanenitrile?
The InChIKey is GBCTUQDXLOUBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-8-4-6-13-10(8)7-12-9(2)3-5-11/h4,6,9,12H,3,7H2,1-2H3.
What are the key properties of 3-[(3-methylthiophen-2-yl)methylamino]butanenitrile?
3-[(3-methylthiophen-2-yl)methylamino]butanenitrile has a molecular weight of 194.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylthiophen-2-yl)methylamino]butanenitrile is sourced from PubChem (CID 78953450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).