N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride

C19H22ClN3S — CID 44635802

About N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride

N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 44635802) has the molecular formula C19H22ClN3S and a molecular weight of 359.93 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
• PubChem CID: 44635802
• Molecular Formula: C19H22ClN3S
• Molecular Weight: 359.93 g/mol
• Exact Mass: 359.12
• IUPAC Name: N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
• SMILES: Cc1cc(C)cc(Nc2ncnc3sc4c(c23)CCC(C)C4)c1.Cl
• InChI: InChI=1S/C19H21N3S.ClH/c1-11-4-5-15-16(9-11)23-19-17(15)18(20-10-21-19)22-14-7-12(2)6-13(3)8-14;/h6-8,10-11H,4-5,9H2,1-3H3,(H,20,21,22);1H
• InChIKey: XWHAGXZVKNMCCJ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.93
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride?

The IUPAC name of N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride (CID 44635802) is N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride.

What is the SMILES notation for N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride?

The canonical SMILES for N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride is Cc1cc(C)cc(Nc2ncnc3sc4c(c23)CCC(C)C4)c1.Cl.

What is the InChIKey of N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride?

The InChIKey is XWHAGXZVKNMCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S.ClH/c1-11-4-5-15-16(9-11)23-19-17(15)18(20-10-21-19)22-14-7-12(2)6-13(3)8-14;/h6-8,10-11H,4-5,9H2,1-3H3,(H,20,21,22);1H.

What are the key properties of N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride?

N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 359.93 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 44635802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).