3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile

C12H18N2S — CID 65243467

IUPAC3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc(C)c(C)s1
InChIInChI=1S/C12H18N2S/c1-4-11(5-6-13)14-8-12-7-9(2)10(3)15-12/h7,11,14H,4-5,8H2,1-3H3
InChIKeyYIKYOEUMXYNUQT-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.15
Rot. Bonds5

About 3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile

3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile (PubChem CID 65243467) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile
PubChem CID65243467
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc(C)c(C)s1
InChIInChI=1S/C12H18N2S/c1-4-11(5-6-13)14-8-12-7-9(2)10(3)15-12/h7,11,14H,4-5,8H2,1-3H3
InChIKeyYIKYOEUMXYNUQT-UHFFFAOYSA-N
XLogP3.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4,5-dimethylthiophen-2-yl)methyl]propan-2-amine
CID 59237373
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile
CID 62645708
2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82895030
N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylpentan-2-amine
CID 65246415
3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile
CID 65243776
methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate
CID 65243717
3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile
CID 55101458
3-[(5-methyl-2-pyridinyl)methylamino]pentanenitrile
CID 81311591
2-cyano-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylpropanamide
CID 65244056
3-(naphthalen-2-ylmethylamino)pentanenitrile
CID 55101550
3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
CID 62646740
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile
CID 62646050

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile?
The IUPAC name of 3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile (CID 65243467) is 3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile is CCC(CC#N)NCc1cc(C)c(C)s1.
What is the InChIKey of 3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile?
The InChIKey is YIKYOEUMXYNUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-4-11(5-6-13)14-8-12-7-9(2)10(3)15-12/h7,11,14H,4-5,8H2,1-3H3.
What are the key properties of 3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile?
3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile has a molecular weight of 222.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile is sourced from PubChem (CID 65243467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).