3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol

C8H15N5OS — CID 66138828

IUPAC3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1nc(N)nc(N)n1
InChIInChI=1S/C8H15N5OS/c1-5(2-3-14)15-4-6-11-7(9)13-8(10)12-6/h5,14H,2-4H2,1H3,(H4,9,10,11,12,13)
InChIKeyKBPMSGYLWBTZOM-UHFFFAOYSA-N
MW229.31 g/mol
LogP0.04
Rot. Bonds5

About 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol

3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol (PubChem CID 66138828) has the molecular formula C8H15N5OS and a molecular weight of 229.31 g/mol. Its IUPAC name is 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol
PubChem CID66138828
Molecular FormulaC8H15N5OS
Molecular Weight229.31 g/mol
Exact Mass229.10
IUPAC Name3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1nc(N)nc(N)n1
InChIInChI=1S/C8H15N5OS/c1-5(2-3-14)15-4-6-11-7(9)13-8(10)12-6/h5,14H,2-4H2,1H3,(H4,9,10,11,12,13)
InChIKeyKBPMSGYLWBTZOM-UHFFFAOYSA-N
XLogP0.04
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol (CID 66138828) is 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol is CC(CCO)SCc1nc(N)nc(N)n1.
What is the InChIKey of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol?
The InChIKey is KBPMSGYLWBTZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5OS/c1-5(2-3-14)15-4-6-11-7(9)13-8(10)12-6/h5,14H,2-4H2,1H3,(H4,9,10,11,12,13).
What are the key properties of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol?
3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol has a molecular weight of 229.31 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 66138828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).