2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride

C14H17Cl2N3S — CID 90663672

IUPAC2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride
SMILESCN1CCc2cccc3c2C1Cc1sc(N)nc1-3.Cl.Cl
InChIInChI=1S/C14H15N3S.2ClH/c1-17-6-5-8-3-2-4-9-12(8)10(17)7-11-13(9)16-14(15)18-11;;/h2-4,10H,5-7H2,1H3,(H2,15,16);2*1H
InChIKeyPYFXYEKKYIQFOB-UHFFFAOYSA-N
MW330.28 g/mol
LogP3.32
Rot. Bonds

About 2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride

2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride (PubChem CID 90663672) has the molecular formula C14H17Cl2N3S and a molecular weight of 330.28 g/mol. Its IUPAC name is 2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride.

Molecular Properties

Compound Name2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride
PubChem CID90663672
Molecular FormulaC14H17Cl2N3S
Molecular Weight330.28 g/mol
Exact Mass329.05
IUPAC Name2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride
SMILESCN1CCc2cccc3c2C1Cc1sc(N)nc1-3.Cl.Cl
InChIInChI=1S/C14H15N3S.2ClH/c1-17-6-5-8-3-2-4-9-12(8)10(17)7-11-13(9)16-14(15)18-11;;/h2-4,10H,5-7H2,1H3,(H2,15,16);2*1H
InChIKeyPYFXYEKKYIQFOB-UHFFFAOYSA-N
XLogP3.32
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride?
The IUPAC name of 2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride (CID 90663672) is 2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride.
What is the SMILES notation for 2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride?
The canonical SMILES for 2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride is CN1CCc2cccc3c2C1Cc1sc(N)nc1-3.Cl.Cl.
What is the InChIKey of 2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride?
The InChIKey is PYFXYEKKYIQFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S.2ClH/c1-17-6-5-8-3-2-4-9-12(8)10(17)7-11-13(9)16-14(15)18-11;;/h2-4,10H,5-7H2,1H3,(H2,15,16);2*1H.
What are the key properties of 2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride?
2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride has a molecular weight of 330.28 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-13-thia-2,11-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,10(14),11-pentaen-12-amine;dihydrochloride is sourced from PubChem (CID 90663672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).