N-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

C17H14N4S — CID 155512011

IUPACN-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESc1ccc(CNc2ncc3c(n2)-c2cccnc2SC3)cc1
InChIInChI=1S/C17H14N4S/c1-2-5-12(6-3-1)9-19-17-20-10-13-11-22-16-14(15(13)21-17)7-4-8-18-16/h1-8,10H,9,11H2,(H,19,20,21)
InChIKeyMQRLHSZMEMLXNU-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.76
Rot. Bonds3

About N-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

N-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (PubChem CID 155512011) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.

Molecular Properties

Compound NameN-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
PubChem CID155512011
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC NameN-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESc1ccc(CNc2ncc3c(n2)-c2cccnc2SC3)cc1
InChIInChI=1S/C17H14N4S/c1-2-5-12(6-3-1)9-19-17-20-10-13-11-22-16-14(15(13)21-17)7-4-8-18-16/h1-8,10H,9,11H2,(H,19,20,21)
InChIKeyMQRLHSZMEMLXNU-UHFFFAOYSA-N
XLogP3.76
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The IUPAC name of N-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (CID 155512011) is N-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.
What is the SMILES notation for N-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The canonical SMILES for N-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is c1ccc(CNc2ncc3c(n2)-c2cccnc2SC3)cc1.
What is the InChIKey of N-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The InChIKey is MQRLHSZMEMLXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-2-5-12(6-3-1)9-19-17-20-10-13-11-22-16-14(15(13)21-17)7-4-8-18-16/h1-8,10H,9,11H2,(H,19,20,21).
What are the key properties of N-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
N-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine has a molecular weight of 306.39 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is sourced from PubChem (CID 155512011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).