(10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

C13H19N3S — CID 167173746

IUPAC(10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESCC(C)N1CCN2c3ncccc3SC[C@@H]2C1
InChIInChI=1S/C13H19N3S/c1-10(2)15-6-7-16-11(8-15)9-17-12-4-3-5-14-13(12)16/h3-5,10-11H,6-9H2,1-2H3/t11-/m0/s1
InChIKeyHFASZAUOFISEGO-NSHDSACASA-N
MW249.38 g/mol
LogP2.09
Rot. Bonds1

About (10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

(10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (PubChem CID 167173746) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is (10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.

Molecular Properties

Compound Name(10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
PubChem CID167173746
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name(10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESCC(C)N1CCN2c3ncccc3SC[C@@H]2C1
InChIInChI=1S/C13H19N3S/c1-10(2)15-6-7-16-11(8-15)9-17-12-4-3-5-14-13(12)16/h3-5,10-11H,6-9H2,1-2H3/t11-/m0/s1
InChIKeyHFASZAUOFISEGO-NSHDSACASA-N
XLogP2.09
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The IUPAC name of (10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (CID 167173746) is (10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.
What is the SMILES notation for (10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The canonical SMILES for (10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is CC(C)N1CCN2c3ncccc3SC[C@@H]2C1.
What is the InChIKey of (10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The InChIKey is HFASZAUOFISEGO-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3S/c1-10(2)15-6-7-16-11(8-15)9-17-12-4-3-5-14-13(12)16/h3-5,10-11H,6-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
(10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene has a molecular weight of 249.38 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-12-propan-2-yl-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is sourced from PubChem (CID 167173746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).