4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene

C18H18N4S — CID 67937410

IUPAC4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene
SMILESCc1nc2nc(SCc3ccccc3)nn2c2c1C1CCCC21
InChIInChI=1S/C18H18N4S/c1-11-15-13-8-5-9-14(13)16(15)22-17(19-11)20-18(21-22)23-10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3
InChIKeyWANWVAKYQLQFGL-UHFFFAOYSA-N
MW322.44 g/mol
LogP4.09
Rot. Bonds3

About 4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene

4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene (PubChem CID 67937410) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene.

Molecular Properties

Compound Name4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene
PubChem CID67937410
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene
SMILESCc1nc2nc(SCc3ccccc3)nn2c2c1C1CCCC21
InChIInChI=1S/C18H18N4S/c1-11-15-13-8-5-9-14(13)16(15)22-17(19-11)20-18(21-22)23-10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3
InChIKeyWANWVAKYQLQFGL-UHFFFAOYSA-N
XLogP4.09
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene?
The IUPAC name of 4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene (CID 67937410) is 4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene.
What is the SMILES notation for 4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene?
The canonical SMILES for 4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene is Cc1nc2nc(SCc3ccccc3)nn2c2c1C1CCCC21.
What is the InChIKey of 4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene?
The InChIKey is WANWVAKYQLQFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-11-15-13-8-5-9-14(13)16(15)22-17(19-11)20-18(21-22)23-10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3.
What are the key properties of 4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene?
4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene has a molecular weight of 322.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene is sourced from PubChem (CID 67937410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).