3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol

C16H21N3OS — CID 133389778

IUPAC3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)Nc1cncc(SCc2ccccc2)n1
InChIInChI=1S/C16H21N3OS/c1-12(10-20)13(2)18-15-8-17-9-16(19-15)21-11-14-6-4-3-5-7-14/h3-9,12-13,20H,10-11H2,1-2H3,(H,18,19)
InChIKeyXKEHYOUVDIAGJQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.20
Rot. Bonds7

About 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol

3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol (PubChem CID 133389778) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol
PubChem CID133389778
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)Nc1cncc(SCc2ccccc2)n1
InChIInChI=1S/C16H21N3OS/c1-12(10-20)13(2)18-15-8-17-9-16(19-15)21-11-14-6-4-3-5-7-14/h3-9,12-13,20H,10-11H2,1-2H3,(H,18,19)
InChIKeyXKEHYOUVDIAGJQ-UHFFFAOYSA-N
XLogP3.20
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol?
The IUPAC name of 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol (CID 133389778) is 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol is CC(CO)C(C)Nc1cncc(SCc2ccccc2)n1.
What is the InChIKey of 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol?
The InChIKey is XKEHYOUVDIAGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12(10-20)13(2)18-15-8-17-9-16(19-15)21-11-14-6-4-3-5-7-14/h3-9,12-13,20H,10-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol?
3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol has a molecular weight of 303.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol is sourced from PubChem (CID 133389778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).