13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione

C18H13BrN4S2 — CID 135482360

IUPAC13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione
SMILESCc1cc(-c2ccc(Br)cc2)nc2sc3c4n(c(=S)nc3c12)CCN4
InChIInChI=1S/C18H13BrN4S2/c1-9-8-12(10-2-4-11(19)5-3-10)21-17-13(9)14-15(25-17)16-20-6-7-23(16)18(24)22-14/h2-5,8,20H,6-7H2,1H3
InChIKeyABDLFBJKTJMYHV-UHFFFAOYSA-N
MW429.37 g/mol
LogP5.54
Rot. Bonds1

About 13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione

13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione (PubChem CID 135482360) has the molecular formula C18H13BrN4S2 and a molecular weight of 429.37 g/mol. Its IUPAC name is 13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione.

Molecular Properties

Compound Name13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione
PubChem CID135482360
Molecular FormulaC18H13BrN4S2
Molecular Weight429.37 g/mol
Exact Mass427.98
IUPAC Name13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione
SMILESCc1cc(-c2ccc(Br)cc2)nc2sc3c4n(c(=S)nc3c12)CCN4
InChIInChI=1S/C18H13BrN4S2/c1-9-8-12(10-2-4-11(19)5-3-10)21-17-13(9)14-15(25-17)16-20-6-7-23(16)18(24)22-14/h2-5,8,20H,6-7H2,1H3
InChIKeyABDLFBJKTJMYHV-UHFFFAOYSA-N
XLogP5.54
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione?
The IUPAC name of 13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione (CID 135482360) is 13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione.
What is the SMILES notation for 13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione?
The canonical SMILES for 13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione is Cc1cc(-c2ccc(Br)cc2)nc2sc3c4n(c(=S)nc3c12)CCN4.
What is the InChIKey of 13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione?
The InChIKey is ABDLFBJKTJMYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4S2/c1-9-8-12(10-2-4-11(19)5-3-10)21-17-13(9)14-15(25-17)16-20-6-7-23(16)18(24)22-14/h2-5,8,20H,6-7H2,1H3.
What are the key properties of 13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione?
13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione has a molecular weight of 429.37 g/mol, XLogP of 5.54, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione is sourced from PubChem (CID 135482360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).