2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione

C26H30N10S2 — CID 139175591

IUPAC2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione
SMILESCN1NC(c2cccc3cccnc23)NN(C)C1=S.CN1NC(c2cccc3cccnc23)NN(C)C1=S
InChIInChI=1S/2C13H15N5S/c2*1-17-13(19)18(2)16-12(15-17)10-7-3-5-9-6-4-8-14-11(9)10/h2*3-8,12,15-16H,1-2H3
InChIKeyPTYJGDDFELIOSP-UHFFFAOYSA-N
MW546.73 g/mol
LogP2.81
Rot. Bonds2

About 2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione

2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione (PubChem CID 139175591) has the molecular formula C26H30N10S2 and a molecular weight of 546.73 g/mol. Its IUPAC name is 2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione.

Molecular Properties

Compound Name2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione
PubChem CID139175591
Molecular FormulaC26H30N10S2
Molecular Weight546.73 g/mol
Exact Mass546.21
IUPAC Name2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione
SMILESCN1NC(c2cccc3cccnc23)NN(C)C1=S.CN1NC(c2cccc3cccnc23)NN(C)C1=S
InChIInChI=1S/2C13H15N5S/c2*1-17-13(19)18(2)16-12(15-17)10-7-3-5-9-6-4-8-14-11(9)10/h2*3-8,12,15-16H,1-2H3
InChIKeyPTYJGDDFELIOSP-UHFFFAOYSA-N
XLogP2.81
TPSA86.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.73
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

8-cyclopropylquinoline
CID 66823369
quinoline-8-selenol
CID 101467585
8-chloroquinoline;ethane
CID 142246255
5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione
CID 106519659
8-(2,3-dihydro-1H-isoindol-1-yl)quinoline
CID 81224395
1-methyl-1,10-phenanthroline-2-thione
CID 45118686
diiodo(dimethyl)stannane;1,10-phenanthroline
CID 4611650
8-[(2S)-pyrrolidin-2-yl]quinoline;dihydrochloride
CID 154574794
8-pyrrolidin-3-ylquinoline;hydrochloride
CID 169498293
methanol;quinolin-8-ol
CID 161490698
tri(quinolin-8-yl)indigane
CID 87786508
1,10-phenanthroline;samarium
CID 174616745

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione?
The IUPAC name of 2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione (CID 139175591) is 2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione.
What is the SMILES notation for 2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione?
The canonical SMILES for 2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione is CN1NC(c2cccc3cccnc23)NN(C)C1=S.CN1NC(c2cccc3cccnc23)NN(C)C1=S.
What is the InChIKey of 2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione?
The InChIKey is PTYJGDDFELIOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15N5S/c2*1-17-13(19)18(2)16-12(15-17)10-7-3-5-9-6-4-8-14-11(9)10/h2*3-8,12,15-16H,1-2H3.
What are the key properties of 2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione?
2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione has a molecular weight of 546.73 g/mol, XLogP of 2.81, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-quinolin-8-yl-1,2,4,5-tetrazinane-3-thione is sourced from PubChem (CID 139175591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).