2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile

C16H21N3S — CID 102925670

IUPAC2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile
SMILESCc1cc(C)nc(SCC(C#N)(NC2CC2)C2CC2)c1
InChIInChI=1S/C16H21N3S/c1-11-7-12(2)18-15(8-11)20-10-16(9-17,13-3-4-13)19-14-5-6-14/h7-8,13-14,19H,3-6,10H2,1-2H3
InChIKeyLMTRFPSYVKXACL-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.21
Rot. Bonds6

About 2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile

2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile (PubChem CID 102925670) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile
PubChem CID102925670
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile
SMILESCc1cc(C)nc(SCC(C#N)(NC2CC2)C2CC2)c1
InChIInChI=1S/C16H21N3S/c1-11-7-12(2)18-15(8-11)20-10-16(9-17,13-3-4-13)19-14-5-6-14/h7-8,13-14,19H,3-6,10H2,1-2H3
InChIKeyLMTRFPSYVKXACL-UHFFFAOYSA-N
XLogP3.21
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanenitrile
CID 63907221
2-cyclopropyl-2-(cyclopropylamino)-3-(N,3,5-trimethylanilino)propanenitrile
CID 63914454
2-cyclopropyl-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)propan-1-ol
CID 102926682
2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
CID 102925774
2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile
CID 102925625
3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(cyclopropylamino)propanenitrile
CID 63907050
2-cyclopropyl-3-(2,5-dimethylphenyl)sulfanyl-2-(methylamino)propanenitrile
CID 63908530
N-(cyclohexylmethyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine
CID 102925969
2-[2-cyano-2-cyclopropyl-2-(cyclopropylamino)ethyl]sulfanyl-N,N-dimethylacetamide
CID 114234346
1-cyclopropyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methylethanamine
CID 102926585
2-cyclopropyl-2-(cyclopropylamino)-3-(2-propan-2-ylimidazol-1-yl)propanenitrile
CID 63907936
methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate
CID 102925697

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile?
The IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile (CID 102925670) is 2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile is Cc1cc(C)nc(SCC(C#N)(NC2CC2)C2CC2)c1.
What is the InChIKey of 2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile?
The InChIKey is LMTRFPSYVKXACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-11-7-12(2)18-15(8-11)20-10-16(9-17,13-3-4-13)19-14-5-6-14/h7-8,13-14,19H,3-6,10H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile?
2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile has a molecular weight of 287.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanenitrile is sourced from PubChem (CID 102925670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).