6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine

C18H23N3OS2 — CID 133389828

IUPAC6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine
SMILESCSC1(CNc2cncc(SCc3ccccc3)n2)CCOCC1
InChIInChI=1S/C18H23N3OS2/c1-23-18(7-9-22-10-8-18)14-20-16-11-19-12-17(21-16)24-13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13-14H2,1H3,(H,20,21)
InChIKeyKLPYFAOKOIWJHN-UHFFFAOYSA-N
MW361.54 g/mol
LogP4.09
Rot. Bonds7

About 6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine

6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine (PubChem CID 133389828) has the molecular formula C18H23N3OS2 and a molecular weight of 361.54 g/mol. Its IUPAC name is 6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine.

Molecular Properties

Compound Name6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine
PubChem CID133389828
Molecular FormulaC18H23N3OS2
Molecular Weight361.54 g/mol
Exact Mass361.13
IUPAC Name6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine
SMILESCSC1(CNc2cncc(SCc3ccccc3)n2)CCOCC1
InChIInChI=1S/C18H23N3OS2/c1-23-18(7-9-22-10-8-18)14-20-16-11-19-12-17(21-16)24-13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13-14H2,1H3,(H,20,21)
InChIKeyKLPYFAOKOIWJHN-UHFFFAOYSA-N
XLogP4.09
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine?
The IUPAC name of 6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine (CID 133389828) is 6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine.
What is the SMILES notation for 6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine?
The canonical SMILES for 6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine is CSC1(CNc2cncc(SCc3ccccc3)n2)CCOCC1.
What is the InChIKey of 6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine?
The InChIKey is KLPYFAOKOIWJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS2/c1-23-18(7-9-22-10-8-18)14-20-16-11-19-12-17(21-16)24-13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13-14H2,1H3,(H,20,21).
What are the key properties of 6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine?
6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine has a molecular weight of 361.54 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine is sourced from PubChem (CID 133389828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).