3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride

C14H19ClN2S — CID 10221408

IUPAC3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride
SMILESCCn1ncc2c1-c1c(C)sc(C)c1CCC2.Cl
InChIInChI=1S/C14H18N2S.ClH/c1-4-16-14-11(8-15-16)6-5-7-12-9(2)17-10(3)13(12)14;/h8H,4-7H2,1-3H3;1H
InChIKeyIPSOTQGXWZYDNF-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.16
Rot. Bonds1

About 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride

3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride (PubChem CID 10221408) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride.

Molecular Properties

Compound Name3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride
PubChem CID10221408
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride
SMILESCCn1ncc2c1-c1c(C)sc(C)c1CCC2.Cl
InChIInChI=1S/C14H18N2S.ClH/c1-4-16-14-11(8-15-16)6-5-7-12-9(2)17-10(3)13(12)14;/h8H,4-7H2,1-3H3;1H
InChIKeyIPSOTQGXWZYDNF-UHFFFAOYSA-N
XLogP4.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride?
The IUPAC name of 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride (CID 10221408) is 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride.
What is the SMILES notation for 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride?
The canonical SMILES for 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride is CCn1ncc2c1-c1c(C)sc(C)c1CCC2.Cl.
What is the InChIKey of 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride?
The InChIKey is IPSOTQGXWZYDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S.ClH/c1-4-16-14-11(8-15-16)6-5-7-12-9(2)17-10(3)13(12)14;/h8H,4-7H2,1-3H3;1H.
What are the key properties of 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride?
3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride has a molecular weight of 282.84 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene;hydrochloride is sourced from PubChem (CID 10221408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).