14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione

C15H12ClN3S — CID 56970559

IUPAC14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione
SMILESS=c1ncc2c([nH]1)-c1[nH]c3ccc(Cl)cc3c1CCC2
InChIInChI=1S/C15H12ClN3S/c16-9-4-5-12-11(6-9)10-3-1-2-8-7-17-15(20)19-13(8)14(10)18-12/h4-7,18H,1-3H2,(H,17,19,20)
InChIKeyZWVOZQXTLIOOKE-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.43
Rot. Bonds

About 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione

14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione (PubChem CID 56970559) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione.

Molecular Properties

Compound Name14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione
PubChem CID56970559
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione
SMILESS=c1ncc2c([nH]1)-c1[nH]c3ccc(Cl)cc3c1CCC2
InChIInChI=1S/C15H12ClN3S/c16-9-4-5-12-11(6-9)10-3-1-2-8-7-17-15(20)19-13(8)14(10)18-12/h4-7,18H,1-3H2,(H,17,19,20)
InChIKeyZWVOZQXTLIOOKE-UHFFFAOYSA-N
XLogP4.43
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione?
The IUPAC name of 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione (CID 56970559) is 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione.
What is the SMILES notation for 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione?
The canonical SMILES for 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione is S=c1ncc2c([nH]1)-c1[nH]c3ccc(Cl)cc3c1CCC2.
What is the InChIKey of 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione?
The InChIKey is ZWVOZQXTLIOOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c16-9-4-5-12-11(6-9)10-3-1-2-8-7-17-15(20)19-13(8)14(10)18-12/h4-7,18H,1-3H2,(H,17,19,20).
What are the key properties of 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione?
14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione has a molecular weight of 301.80 g/mol, XLogP of 4.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaene-4-thione is sourced from PubChem (CID 56970559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).