N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride

C19H24Cl2N4OS — CID 154889438

IUPACN-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride
SMILESCCOc1ccccc1CCNc1ncnc2sc3c(c12)CCNC3.Cl.Cl
InChIInChI=1S/C19H22N4OS.2ClH/c1-2-24-15-6-4-3-5-13(15)7-10-21-18-17-14-8-9-20-11-16(14)25-19(17)23-12-22-18;;/h3-6,12,20H,2,7-11H2,1H3,(H,21,22,23);2*1H
InChIKeyAOTBQFVPKXOSOB-UHFFFAOYSA-N
MW427.40 g/mol
LogP4.23
Rot. Bonds6

About N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride

N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride (PubChem CID 154889438) has the molecular formula C19H24Cl2N4OS and a molecular weight of 427.40 g/mol. Its IUPAC name is N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride.

Molecular Properties

Compound NameN-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride
PubChem CID154889438
Molecular FormulaC19H24Cl2N4OS
Molecular Weight427.40 g/mol
Exact Mass426.10
IUPAC NameN-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride
SMILESCCOc1ccccc1CCNc1ncnc2sc3c(c12)CCNC3.Cl.Cl
InChIInChI=1S/C19H22N4OS.2ClH/c1-2-24-15-6-4-3-5-13(15)7-10-21-18-17-14-8-9-20-11-16(14)25-19(17)23-12-22-18;;/h3-6,12,20H,2,7-11H2,1H3,(H,21,22,23);2*1H
InChIKeyAOTBQFVPKXOSOB-UHFFFAOYSA-N
XLogP4.23
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride with MolForge

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Related Compounds

5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride
CID 154886213
N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
CID 50961788
N-(2-pyridin-3-yloxypropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 50975075
N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 50965622
N-(2-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21010544
N-[3-(2-ethoxyphenyl)propyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56750060
7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21010566
N-[(2-ethoxy-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30826162
(6S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1324677
N-[2-(4-chlorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2125540
N',N'-dimethyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)propane-1,3-diamine;hydrochloride
CID 52997951
N-[2-[4-(methylamino)phenyl]ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 143887499

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride?
The IUPAC name of N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride (CID 154889438) is N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride.
What is the SMILES notation for N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride?
The canonical SMILES for N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride is CCOc1ccccc1CCNc1ncnc2sc3c(c12)CCNC3.Cl.Cl.
What is the InChIKey of N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride?
The InChIKey is AOTBQFVPKXOSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS.2ClH/c1-2-24-15-6-4-3-5-13(15)7-10-21-18-17-14-8-9-20-11-16(14)25-19(17)23-12-22-18;;/h3-6,12,20H,2,7-11H2,1H3,(H,21,22,23);2*1H.
What are the key properties of N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride?
N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride has a molecular weight of 427.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride is sourced from PubChem (CID 154889438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).