4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride

C15H24ClN5S — CID 140533897

IUPAC4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride
SMILESCN(CCN)c1nc(N)nc2c3c(sc12)C(C)(C)CCC3.Cl
InChIInChI=1S/C15H23N5S.ClH/c1-15(2)6-4-5-9-10-11(21-12(9)15)13(19-14(17)18-10)20(3)8-7-16;/h4-8,16H2,1-3H3,(H2,17,18,19);1H
InChIKeyXGQUSQHYUPKNQO-UHFFFAOYSA-N
MW341.91 g/mol
LogP2.70
Rot. Bonds3

About 4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride

4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride (PubChem CID 140533897) has the molecular formula C15H24ClN5S and a molecular weight of 341.91 g/mol. Its IUPAC name is 4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride
PubChem CID140533897
Molecular FormulaC15H24ClN5S
Molecular Weight341.91 g/mol
Exact Mass341.14
IUPAC Name4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride
SMILESCN(CCN)c1nc(N)nc2c3c(sc12)C(C)(C)CCC3.Cl
InChIInChI=1S/C15H23N5S.ClH/c1-15(2)6-4-5-9-10-11(21-12(9)15)13(19-14(17)18-10)20(3)8-7-16;/h4-8,16H2,1-3H3,(H2,17,18,19);1H
InChIKeyXGQUSQHYUPKNQO-UHFFFAOYSA-N
XLogP2.70
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.91
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride (CID 140533897) is 4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride is CN(CCN)c1nc(N)nc2c3c(sc12)C(C)(C)CCC3.Cl.
What is the InChIKey of 4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is XGQUSQHYUPKNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5S.ClH/c1-15(2)6-4-5-9-10-11(21-12(9)15)13(19-14(17)18-10)20(3)8-7-16;/h4-8,16H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride?
4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 341.91 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-aminoethyl)-4-N,6,6-trimethyl-8,9-dihydro-7H-[1]benzothiolo[3,2-d]pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 140533897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).