5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione

C7H11N3S — CID 54463947

IUPAC5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione
SMILESCC[C@H](C)n1cnc(=S)nc1
InChIInChI=1S/C7H11N3S/c1-3-6(2)10-4-8-7(11)9-5-10/h4-6H,3H2,1-2H3/t6-/m0/s1
InChIKeyXDOFEXYZMNCVOW-LURJTMIESA-N
MW169.25 g/mol
LogP1.98
Rot. Bonds2

About 5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione

5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione (PubChem CID 54463947) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione.

Molecular Properties

Compound Name5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione
PubChem CID54463947
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione
SMILESCC[C@H](C)n1cnc(=S)nc1
InChIInChI=1S/C7H11N3S/c1-3-6(2)10-4-8-7(11)9-5-10/h4-6H,3H2,1-2H3/t6-/m0/s1
InChIKeyXDOFEXYZMNCVOW-LURJTMIESA-N
XLogP1.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione?
The IUPAC name of 5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione (CID 54463947) is 5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione.
What is the SMILES notation for 5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione?
The canonical SMILES for 5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione is CC[C@H](C)n1cnc(=S)nc1.
What is the InChIKey of 5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione?
The InChIKey is XDOFEXYZMNCVOW-LURJTMIESA-N. The full InChI is InChI=1S/C7H11N3S/c1-3-6(2)10-4-8-7(11)9-5-10/h4-6H,3H2,1-2H3/t6-/m0/s1.
What are the key properties of 5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione?
5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione has a molecular weight of 169.25 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-butan-2-yl]-1,3,5-triazine-2-thione is sourced from PubChem (CID 54463947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).