4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene

C10H11N3S — CID 122696712

IUPAC4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene
SMILESCC(C)c1nc2c(s1)Cc1nccn1-2
InChIInChI=1S/C10H11N3S/c1-6(2)10-12-9-7(14-10)5-8-11-3-4-13(8)9/h3-4,6H,5H2,1-2H3
InChIKeyUUFDNNBYTDHQHD-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.36
Rot. Bonds1

About 4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene

4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene (PubChem CID 122696712) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene.

Molecular Properties

Compound Name4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene
PubChem CID122696712
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene
SMILESCC(C)c1nc2c(s1)Cc1nccn1-2
InChIInChI=1S/C10H11N3S/c1-6(2)10-12-9-7(14-10)5-8-11-3-4-13(8)9/h3-4,6H,5H2,1-2H3
InChIKeyUUFDNNBYTDHQHD-UHFFFAOYSA-N
XLogP2.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene?
The IUPAC name of 4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene (CID 122696712) is 4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene.
What is the SMILES notation for 4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene?
The canonical SMILES for 4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene is CC(C)c1nc2c(s1)Cc1nccn1-2.
What is the InChIKey of 4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene?
The InChIKey is UUFDNNBYTDHQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-6(2)10-12-9-7(14-10)5-8-11-3-4-13(8)9/h3-4,6H,5H2,1-2H3.
What are the key properties of 4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene?
4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene has a molecular weight of 205.29 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-thia-1,3,9-triazatricyclo[6.3.0.02,6]undeca-2(6),3,8,10-tetraene is sourced from PubChem (CID 122696712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).