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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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).