8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene

C13H18N2S — CID 78371493

IUPAC8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene
SMILESc1c2c(c3n1C1CCCCC1S3)NCCC2
InChIInChI=1S/C13H18N2S/c1-2-6-11-10(5-1)15-8-9-4-3-7-14-12(9)13(15)16-11/h8,10-11,14H,1-7H2
InChIKeyGGWCSOFQZPCDAH-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.44
Rot. Bonds

About 8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene

8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene (PubChem CID 78371493) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene.

Molecular Properties

Compound Name8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene
PubChem CID78371493
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene
SMILESc1c2c(c3n1C1CCCCC1S3)NCCC2
InChIInChI=1S/C13H18N2S/c1-2-6-11-10(5-1)15-8-9-4-3-7-14-12(9)13(15)16-11/h8,10-11,14H,1-7H2
InChIKeyGGWCSOFQZPCDAH-UHFFFAOYSA-N
XLogP3.44
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 82393363
8-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-1,2,3,4-tetrahydroquinoline
CID 51723233
8-(cyclopropylmethyl)-1,2,3,4-tetrahydroquinoline
CID 106779417
6-(trifluoromethyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]pyridine
CID 69074429
8-(2-ethylazepan-1-yl)-1,2,3,4-tetrahydroquinoline
CID 104690100
7,8-dibromo-1,2,3,4-tetrahydroquinoline
CID 70471236
1,2,3,4-tetrahydroquinoline-8-thiol
CID 71358239
8-(2-azabicyclo[2.2.1]heptan-2-yl)-1,2,3,4-tetrahydroquinoline
CID 81215369
N-cycloheptyl-1,2,3,4-tetrahydroquinolin-7-amine
CID 82933808
8,9-dimethoxy-1,2,3,4-tetrahydrobenzo[h]quinoline
CID 15402109
(4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 7707595
(4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 11913752

Frequently Asked Questions

What is the IUPAC name of 8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene?
The IUPAC name of 8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene (CID 78371493) is 8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene.
What is the SMILES notation for 8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene?
The canonical SMILES for 8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene is c1c2c(c3n1C1CCCCC1S3)NCCC2.
What is the InChIKey of 8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene?
The InChIKey is GGWCSOFQZPCDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-2-6-11-10(5-1)15-8-9-4-3-7-14-12(9)13(15)16-11/h8,10-11,14H,1-7H2.
What are the key properties of 8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene?
8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene has a molecular weight of 234.37 g/mol, XLogP of 3.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-9,15-diene is sourced from PubChem (CID 78371493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).