2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile

C16H21N3S — CID 95783884

IUPAC2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile
SMILESCCSC[C@H](C)N(C)Cc1cn2ccccc2c1C#N
InChIInChI=1S/C16H21N3S/c1-4-20-12-13(2)18(3)10-14-11-19-8-6-5-7-16(19)15(14)9-17/h5-8,11,13H,4,10,12H2,1-3H3/t13-/m0/s1
InChIKeyCRPRLUWLGUAKDQ-ZDUSSCGKSA-N
MW287.43 g/mol
LogP3.38
Rot. Bonds6

About 2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile

2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile (PubChem CID 95783884) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile
PubChem CID95783884
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile
SMILESCCSC[C@H](C)N(C)Cc1cn2ccccc2c1C#N
InChIInChI=1S/C16H21N3S/c1-4-20-12-13(2)18(3)10-14-11-19-8-6-5-7-16(19)15(14)9-17/h5-8,11,13H,4,10,12H2,1-3H3/t13-/m0/s1
InChIKeyCRPRLUWLGUAKDQ-ZDUSSCGKSA-N
XLogP3.38
TPSA31.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile (CID 95783884) is 2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile is CCSC[C@H](C)N(C)Cc1cn2ccccc2c1C#N.
What is the InChIKey of 2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile?
The InChIKey is CRPRLUWLGUAKDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3S/c1-4-20-12-13(2)18(3)10-14-11-19-8-6-5-7-16(19)15(14)9-17/h5-8,11,13H,4,10,12H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile?
2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile has a molecular weight of 287.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 95783884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).