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

C17H23N3OS — CID 133389684

IUPAC1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)CNc1cncc(SCc2ccccc2)n1
InChIInChI=1S/C17H23N3OS/c1-17(2,3)14(21)9-19-15-10-18-11-16(20-15)22-12-13-7-5-4-6-8-13/h4-8,10-11,14,21H,9,12H2,1-3H3,(H,19,20)
InChIKeyZZEGZZSWZDOWKL-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.59
Rot. Bonds6

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

1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol (PubChem CID 133389684) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol
PubChem CID133389684
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)CNc1cncc(SCc2ccccc2)n1
InChIInChI=1S/C17H23N3OS/c1-17(2,3)14(21)9-19-15-10-18-11-16(20-15)22-12-13-7-5-4-6-8-13/h4-8,10-11,14,21H,9,12H2,1-3H3,(H,19,20)
InChIKeyZZEGZZSWZDOWKL-UHFFFAOYSA-N
XLogP3.59
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol (CID 133389684) is 1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)CNc1cncc(SCc2ccccc2)n1.
What is the InChIKey of 1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol?
The InChIKey is ZZEGZZSWZDOWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-17(2,3)14(21)9-19-15-10-18-11-16(20-15)22-12-13-7-5-4-6-8-13/h4-8,10-11,14,21H,9,12H2,1-3H3,(H,19,20).
What are the key properties of 1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol?
1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol has a molecular weight of 317.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 133389684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).