2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile

C9H12N2S — CID 115233744

IUPAC2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile
SMILESCC(C)(C#N)CNc1cccs1
InChIInChI=1S/C9H12N2S/c1-9(2,6-10)7-11-8-4-3-5-12-8/h3-5,11H,7H2,1-2H3
InChIKeyRORRLEBEFHXEEL-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.71
Rot. Bonds3

About 2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile

2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile (PubChem CID 115233744) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile
PubChem CID115233744
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile
SMILESCC(C)(C#N)CNc1cccs1
InChIInChI=1S/C9H12N2S/c1-9(2,6-10)7-11-8-4-3-5-12-8/h3-5,11H,7H2,1-2H3
InChIKeyRORRLEBEFHXEEL-UHFFFAOYSA-N
XLogP2.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(thiophen-2-ylamino)methyl]butanenitrile
CID 115254214
N-propylthiophen-2-amine;hydrochloride
CID 22714339
2,2-dimethyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanenitrile
CID 80526708
2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile
CID 65248968
2,2-dimethyl-3-(naphthalen-1-ylamino)propanenitrile
CID 115233857
2-(thiophen-2-ylamino)propanenitrile
CID 115129839
2-amino-2-methyl-3-thiophen-2-ylpropanenitrile
CID 82074760
2,2-dimethyl-5-thiophen-2-ylsulfinylpentanenitrile
CID 65262840
tert-butyl 2-(thiophen-2-ylamino)acetate
CID 57324703
ethane;N-methylthiophen-2-amine
CID 144863562
N-(2-phenylethyl)thiophen-2-amine
CID 68833245
2,2-dimethyl-3-[(2-methylphenyl)methylamino]propanenitrile
CID 104587184

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile?
The IUPAC name of 2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile (CID 115233744) is 2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile is CC(C)(C#N)CNc1cccs1.
What is the InChIKey of 2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile?
The InChIKey is RORRLEBEFHXEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-9(2,6-10)7-11-8-4-3-5-12-8/h3-5,11H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile?
2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile has a molecular weight of 180.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(thiophen-2-ylamino)propanenitrile is sourced from PubChem (CID 115233744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).