18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine

C14H14N4S — CID 1202243

IUPAC18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine
SMILESNc1ncnc2c1sc1nc3c(cc12)CCCCC3
InChIInChI=1S/C14H14N4S/c15-13-12-11(16-7-17-13)9-6-8-4-2-1-3-5-10(8)18-14(9)19-12/h6-7H,1-5H2,(H2,15,16,17)
InChIKeyBVOKNVMDKCLZPZ-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.09
Rot. Bonds

About 18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine

18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine (PubChem CID 1202243) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine.

Molecular Properties

Compound Name18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine
PubChem CID1202243
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine
SMILESNc1ncnc2c1sc1nc3c(cc12)CCCCC3
InChIInChI=1S/C14H14N4S/c15-13-12-11(16-7-17-13)9-6-8-4-2-1-3-5-10(8)18-14(9)19-12/h6-7H,1-5H2,(H2,15,16,17)
InChIKeyBVOKNVMDKCLZPZ-UHFFFAOYSA-N
XLogP3.09
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine?
The IUPAC name of 18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine (CID 1202243) is 18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine.
What is the SMILES notation for 18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine?
The canonical SMILES for 18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine is Nc1ncnc2c1sc1nc3c(cc12)CCCCC3.
What is the InChIKey of 18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine?
The InChIKey is BVOKNVMDKCLZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c15-13-12-11(16-7-17-13)9-6-8-4-2-1-3-5-10(8)18-14(9)19-12/h6-7H,1-5H2,(H2,15,16,17).
What are the key properties of 18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine?
18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine has a molecular weight of 270.36 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-16-amine is sourced from PubChem (CID 1202243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).