8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene

C16H18N2S3 — CID 102084789

IUPAC8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene
SMILESc1cc2nc(c1)-c1cccc(n1)CSCCSCCSC2
InChIInChI=1S/C16H18N2S3/c1-3-13-11-20-9-7-19-8-10-21-12-14-4-2-6-16(18-14)15(5-1)17-13/h1-6H,7-12H2
InChIKeyZNORWXJPSIQPFF-UHFFFAOYSA-N
MW334.53 g/mol
LogP4.36
Rot. Bonds

About 8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene

8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene (PubChem CID 102084789) has the molecular formula C16H18N2S3 and a molecular weight of 334.53 g/mol. Its IUPAC name is 8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene.

Molecular Properties

Compound Name8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene
PubChem CID102084789
Molecular FormulaC16H18N2S3
Molecular Weight334.53 g/mol
Exact Mass334.06
IUPAC Name8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene
SMILESc1cc2nc(c1)-c1cccc(n1)CSCCSCCSC2
InChIInChI=1S/C16H18N2S3/c1-3-13-11-20-9-7-19-8-10-21-12-14-4-2-6-16(18-14)15(5-1)17-13/h1-6H,7-12H2
InChIKeyZNORWXJPSIQPFF-UHFFFAOYSA-N
XLogP4.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 20445
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CID 138775
2,6-Bis(methylthiomethyl)pyridine
CID 428020
Bis[2-(2-pyridyl)ethyl]disulfide
CID 3088793
6,6''-Dimethyl-2,2':6',2''-terpyridine
CID 11257813
2,6-Bis(ethylthiomethyl)pyridine
CID 15911202
2,2'-[Ethane-1,2-diylbis(sulfanediylmethylene)]dipyridine
CID 338378
2,2'-Bipyridine-6,6'-bis(carbothioamide)
CID 15543284
2,2,3,3-Tetramethyl-5,6-bis(6-methyl-2-pyridinyl)-2,3-dihydropyrazine
CID 373510
6,6'-Difluoro-2,2'-bipyridine
CID 21583138
2,6-Bis-(4,5-dihydro-thiazol-2-ylsulfanylmethyl)-pyridine
CID 2802802

Frequently Asked Questions

What is the IUPAC name of 8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene?
The IUPAC name of 8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene (CID 102084789) is 8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene.
What is the SMILES notation for 8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene?
The canonical SMILES for 8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene is c1cc2nc(c1)-c1cccc(n1)CSCCSCCSC2.
What is the InChIKey of 8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene?
The InChIKey is ZNORWXJPSIQPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S3/c1-3-13-11-20-9-7-19-8-10-21-12-14-4-2-6-16(18-14)15(5-1)17-13/h1-6H,7-12H2.
What are the key properties of 8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene?
8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene has a molecular weight of 334.53 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11,14-trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene is sourced from PubChem (CID 102084789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).