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

C14H17N3OS — CID 133389846

IUPAC2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol
SMILESCC(CO)Nc1cncc(SCc2ccccc2)n1
InChIInChI=1S/C14H17N3OS/c1-11(9-18)16-13-7-15-8-14(17-13)19-10-12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3,(H,16,17)
InChIKeyXOCGIHANRFMANW-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.56
Rot. Bonds6

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

2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol (PubChem CID 133389846) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol.

Molecular Properties

Compound Name2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol
PubChem CID133389846
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol
SMILESCC(CO)Nc1cncc(SCc2ccccc2)n1
InChIInChI=1S/C14H17N3OS/c1-11(9-18)16-13-7-15-8-14(17-13)19-10-12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3,(H,16,17)
InChIKeyXOCGIHANRFMANW-UHFFFAOYSA-N
XLogP2.56
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol?
The IUPAC name of 2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol (CID 133389846) is 2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol.
What is the SMILES notation for 2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol?
The canonical SMILES for 2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol is CC(CO)Nc1cncc(SCc2ccccc2)n1.
What is the InChIKey of 2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol?
The InChIKey is XOCGIHANRFMANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-11(9-18)16-13-7-15-8-14(17-13)19-10-12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3,(H,16,17).
What are the key properties of 2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol?
2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol has a molecular weight of 275.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol is sourced from PubChem (CID 133389846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).