N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

C16H13N3S — CID 15418483

IUPACN-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESc1ccc(CNc2nc3ccsc3n3cccc23)cc1
InChIInChI=1S/C16H13N3S/c1-2-5-12(6-3-1)11-17-15-14-7-4-9-19(14)16-13(18-15)8-10-20-16/h1-10H,11H2,(H,17,18)
InChIKeyWZGHBLAMTRQSQW-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.16
Rot. Bonds3

About N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (PubChem CID 15418483) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.

Molecular Properties

Compound NameN-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
PubChem CID15418483
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC NameN-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESc1ccc(CNc2nc3ccsc3n3cccc23)cc1
InChIInChI=1S/C16H13N3S/c1-2-5-12(6-3-1)11-17-15-14-7-4-9-19(14)16-13(18-15)8-10-20-16/h1-10H,11H2,(H,17,18)
InChIKeyWZGHBLAMTRQSQW-UHFFFAOYSA-N
XLogP4.16
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The IUPAC name of N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (CID 15418483) is N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.
What is the SMILES notation for N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The canonical SMILES for N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is c1ccc(CNc2nc3ccsc3n3cccc23)cc1.
What is the InChIKey of N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The InChIKey is WZGHBLAMTRQSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c1-2-5-12(6-3-1)11-17-15-14-7-4-9-19(14)16-13(18-15)8-10-20-16/h1-10H,11H2,(H,17,18).
What are the key properties of N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine has a molecular weight of 279.37 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is sourced from PubChem (CID 15418483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).