3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine

C11H11N3S — CID 59738038

IUPAC3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
SMILESNc1nc2c(s1)-c1ccncc1CCC2
InChIInChI=1S/C11H11N3S/c12-11-14-9-3-1-2-7-6-13-5-4-8(7)10(9)15-11/h4-6H,1-3H2,(H2,12,14)
InChIKeyYGTLWIUNZRYIMV-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.28
Rot. Bonds

About 3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine

3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine (PubChem CID 59738038) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine.

Molecular Properties

Compound Name3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
PubChem CID59738038
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
SMILESNc1nc2c(s1)-c1ccncc1CCC2
InChIInChI=1S/C11H11N3S/c12-11-14-9-3-1-2-7-6-13-5-4-8(7)10(9)15-11/h4-6H,1-3H2,(H2,12,14)
InChIKeyYGTLWIUNZRYIMV-UHFFFAOYSA-N
XLogP2.28
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
The IUPAC name of 3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine (CID 59738038) is 3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine.
What is the SMILES notation for 3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
The canonical SMILES for 3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine is Nc1nc2c(s1)-c1ccncc1CCC2.
What is the InChIKey of 3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
The InChIKey is YGTLWIUNZRYIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c12-11-14-9-3-1-2-7-6-13-5-4-8(7)10(9)15-11/h4-6H,1-3H2,(H2,12,14).
What are the key properties of 3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine has a molecular weight of 217.30 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine is sourced from PubChem (CID 59738038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).