2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide

C13H21N3OS — CID 114234346

IUPAC2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSCC(C#N)(NC1CC1)C1CC1
InChIInChI=1S/C13H21N3OS/c1-16(2)12(17)7-18-9-13(8-14,10-3-4-10)15-11-5-6-11/h10-11,15H,3-7,9H2,1-2H3
InChIKeyXWVLGWOTUDZNHI-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.23
Rot. Bonds7

About 2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide

2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide (PubChem CID 114234346) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide
PubChem CID114234346
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSCC(C#N)(NC1CC1)C1CC1
InChIInChI=1S/C13H21N3OS/c1-16(2)12(17)7-18-9-13(8-14,10-3-4-10)15-11-5-6-11/h10-11,15H,3-7,9H2,1-2H3
InChIKeyXWVLGWOTUDZNHI-UHFFFAOYSA-N
XLogP1.23
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(cyclopropylamino)propanenitrile
CID 63907050
2-cyclopropyl-2-(cyclopropylamino)-3-[methyl(2,2,2-trifluoroethyl)amino]propanenitrile
CID 63912887
3-[butan-2-yl(methyl)amino]-2-cyclopropyl-2-(cyclopropylamino)propanenitrile
CID 63913080
3-[bis(2-methoxyethyl)amino]-2-cyclopropyl-2-(cyclopropylamino)propanenitrile
CID 63913568
2-cyclopropyl-2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanenitrile
CID 63907221
2-cyclopropyl-2-(cyclopropylamino)-3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]propanenitrile
CID 63912235
2-cyclopropyl-2-(cyclopropylamino)-3-(N,3,5-trimethylanilino)propanenitrile
CID 63914454
2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylpyrrolidin-1-yl)propanenitrile
CID 63914415
1-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]piperidine-3-carboxamide
CID 63915230
2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile
CID 102925670
2-cyclopropyl-2-(cyclopropylamino)-3-(2-fluorophenyl)sulfanylpropanenitrile
CID 63908036
3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile
CID 63907051

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide (CID 114234346) is 2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide is CN(C)C(=O)CSCC(C#N)(NC1CC1)C1CC1.
What is the InChIKey of 2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide?
The InChIKey is XWVLGWOTUDZNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-16(2)12(17)7-18-9-13(8-14,10-3-4-10)15-11-5-6-11/h10-11,15H,3-7,9H2,1-2H3.
What are the key properties of 2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide?
2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide has a molecular weight of 267.40 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 114234346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).