ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride

C11H14ClN3S — CID 44665848

IUPACethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride
SMILESCC[NH2+]c1ncnc2sc3c(c12)CCC3.[Cl-]
InChIInChI=1S/C11H13N3S.ClH/c1-2-12-10-9-7-4-3-5-8(7)15-11(9)14-6-13-10;/h6H,2-5H2,1H3,(H,12,13,14);1H
InChIKeyQAPHEAPMAONBNL-UHFFFAOYSA-N
MW255.77 g/mol
LogP-1.60
Rot. Bonds2

About ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride

ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride (PubChem CID 44665848) has the molecular formula C11H14ClN3S and a molecular weight of 255.77 g/mol. Its IUPAC name is ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride.

Molecular Properties

Compound Nameethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride
PubChem CID44665848
Molecular FormulaC11H14ClN3S
Molecular Weight255.77 g/mol
Exact Mass255.06
IUPAC Nameethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride
SMILESCC[NH2+]c1ncnc2sc3c(c12)CCC3.[Cl-]
InChIInChI=1S/C11H13N3S.ClH/c1-2-12-10-9-7-4-3-5-8(7)15-11(9)14-6-13-10;/h6H,2-5H2,1H3,(H,12,13,14);1H
InChIKeyQAPHEAPMAONBNL-UHFFFAOYSA-N
XLogP-1.60
TPSA42.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 5-1.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 110172539
N,N-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 806289
N-[(2S)-pentan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7831257
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866
12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 123263881
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
2-[2-hydroxyethyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 699526
N-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 951473

Frequently Asked Questions

What is the IUPAC name of ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride?
The IUPAC name of ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride (CID 44665848) is ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride.
What is the SMILES notation for ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride?
The canonical SMILES for ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride is CC[NH2+]c1ncnc2sc3c(c12)CCC3.[Cl-].
What is the InChIKey of ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride?
The InChIKey is QAPHEAPMAONBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S.ClH/c1-2-12-10-9-7-4-3-5-8(7)15-11(9)14-6-13-10;/h6H,2-5H2,1H3,(H,12,13,14);1H.
What are the key properties of ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride?
ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride has a molecular weight of 255.77 g/mol, XLogP of -1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride is sourced from PubChem (CID 44665848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).