2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H21N3OS — CID 46151000

About 2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 46151000) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 46151000
• Molecular Formula: C19H21N3OS
• Molecular Weight: 339.46 g/mol
• Exact Mass: 339.14
• IUPAC Name: 2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC1CCc2c(sc3nc(CNCc4ccccc4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C19H21N3OS/c1-12-7-8-14-15(9-12)24-19-17(14)18(23)21-16(22-19)11-20-10-13-5-3-2-4-6-13/h2-6,12,20H,7-11H2,1H3,(H,21,22,23)
• InChIKey: KLCDLCXFJJZZFB-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.46
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 46151000) is 2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(CNCc4ccccc4)[nH]c(=O)c23)C1.

What is the InChIKey of 2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is KLCDLCXFJJZZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-12-7-8-14-15(9-12)24-19-17(14)18(23)21-16(22-19)11-20-10-13-5-3-2-4-6-13/h2-6,12,20H,7-11H2,1H3,(H,21,22,23).

What are the key properties of 2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 339.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46151000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).