7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C11H12N6S — CID 135449604

IUPAC7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCSc1nc2[nH]c3c(c2c2nnnn12)CCCC3
InChIInChI=1S/C11H12N6S/c1-18-11-13-9-8(10-14-15-16-17(10)11)6-4-2-3-5-7(6)12-9/h12H,2-5H2,1H3
InChIKeyGXTLJSGDMQXDSZ-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.60
Rot. Bonds1

About 7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 135449604) has the molecular formula C11H12N6S and a molecular weight of 260.33 g/mol. Its IUPAC name is 7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID135449604
Molecular FormulaC11H12N6S
Molecular Weight260.33 g/mol
Exact Mass260.08
IUPAC Name7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCSc1nc2[nH]c3c(c2c2nnnn12)CCCC3
InChIInChI=1S/C11H12N6S/c1-18-11-13-9-8(10-14-15-16-17(10)11)6-4-2-3-5-7(6)12-9/h12H,2-5H2,1H3
InChIKeyGXTLJSGDMQXDSZ-UHFFFAOYSA-N
XLogP1.60
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 135449604) is 7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CSc1nc2[nH]c3c(c2c2nnnn12)CCCC3.
What is the InChIKey of 7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is GXTLJSGDMQXDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6S/c1-18-11-13-9-8(10-14-15-16-17(10)11)6-4-2-3-5-7(6)12-9/h12H,2-5H2,1H3.
What are the key properties of 7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 260.33 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-3,4,5,6,8,10-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 135449604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).