(2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine

C16H21N3S — CID 99818984

IUPAC(2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine
SMILESC[C@H](CCSc1ccccc1)N(C)Cc1cnccn1
InChIInChI=1S/C16H21N3S/c1-14(8-11-20-16-6-4-3-5-7-16)19(2)13-15-12-17-9-10-18-15/h3-7,9-10,12,14H,8,11,13H2,1-2H3/t14-/m1/s1
InChIKeyXYMLGTRYESRJBI-CQSZACIVSA-N
MW287.43 g/mol
LogP3.48
Rot. Bonds7

About (2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine

(2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine (PubChem CID 99818984) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is (2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name(2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine
PubChem CID99818984
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name(2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine
SMILESC[C@H](CCSc1ccccc1)N(C)Cc1cnccn1
InChIInChI=1S/C16H21N3S/c1-14(8-11-20-16-6-4-3-5-7-16)19(2)13-15-12-17-9-10-18-15/h3-7,9-10,12,14H,8,11,13H2,1-2H3/t14-/m1/s1
InChIKeyXYMLGTRYESRJBI-CQSZACIVSA-N
XLogP3.48
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine?
The IUPAC name of (2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine (CID 99818984) is (2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine.
What is the SMILES notation for (2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine?
The canonical SMILES for (2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine is C[C@H](CCSc1ccccc1)N(C)Cc1cnccn1.
What is the InChIKey of (2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine?
The InChIKey is XYMLGTRYESRJBI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3S/c1-14(8-11-20-16-6-4-3-5-7-16)19(2)13-15-12-17-9-10-18-15/h3-7,9-10,12,14H,8,11,13H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine?
(2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine has a molecular weight of 287.43 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-4-phenylsulfanyl-N-(pyrazin-2-ylmethyl)butan-2-amine is sourced from PubChem (CID 99818984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).