10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene

C14H16N2S — CID 83086736

IUPAC10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene
SMILESC1CCc2c(sc3nc4c(n23)C2CCC4C2)C1
InChIInChI=1S/C14H16N2S/c1-2-4-11-10(3-1)16-13-9-6-5-8(7-9)12(13)15-14(16)17-11/h8-9H,1-7H2
InChIKeyDMABOIQQENPQMZ-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.64
Rot. Bonds

About 10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene

10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene (PubChem CID 83086736) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene.

Molecular Properties

Compound Name10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene
PubChem CID83086736
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene
SMILESC1CCc2c(sc3nc4c(n23)C2CCC4C2)C1
InChIInChI=1S/C14H16N2S/c1-2-4-11-10(3-1)16-13-9-6-5-8(7-9)12(13)15-14(16)17-11/h8-9H,1-7H2
InChIKeyDMABOIQQENPQMZ-UHFFFAOYSA-N
XLogP3.64
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene?
The IUPAC name of 10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene (CID 83086736) is 10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene.
What is the SMILES notation for 10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene?
The canonical SMILES for 10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene is C1CCc2c(sc3nc4c(n23)C2CCC4C2)C1.
What is the InChIKey of 10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene?
The InChIKey is DMABOIQQENPQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-2-4-11-10(3-1)16-13-9-6-5-8(7-9)12(13)15-14(16)17-11/h8-9H,1-7H2.
What are the key properties of 10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene?
10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene has a molecular weight of 244.36 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-thia-3,12-diazapentacyclo[12.2.1.02,13.03,11.04,9]heptadeca-2(13),4(9),11-triene is sourced from PubChem (CID 83086736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).