7-[[(4-methoxyphenyl)sulfanylamino]methyl]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C25H26N4OS2 — CID 142993771

About 7-[[(4-methoxyphenyl)sulfanylamino]methyl]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

7-[[(4-methoxyphenyl)sulfanylamino]methyl]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 142993771) has the molecular formula C25H26N4OS2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 7-[[(4-methoxyphenyl)sulfanylamino]methyl]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[[(4-methoxyphenyl)sulfanylamino]methyl]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 142993771
• Molecular Formula: C25H26N4OS2
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.15
• IUPAC Name: 7-[[(4-methoxyphenyl)sulfanylamino]methyl]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: COc1ccc(SNCC2CCc3c(sc4ncnc(Nc5cccc(C)c5)c34)C2)cc1
• InChI: InChI=1S/C25H26N4OS2/c1-16-4-3-5-18(12-16)29-24-23-21-11-6-17(13-22(21)31-25(23)27-15-26-24)14-28-32-20-9-7-19(30-2)8-10-20/h3-5,7-10,12,15,17,28H,6,11,13-14H2,1-2H3,(H,26,27,29)
• InChIKey: URACPKUTOBLDNM-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[[(4-methoxyphenyl)sulfanylamino]methyl]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 142993771) is 7-[[(4-methoxyphenyl)sulfanylamino]methyl]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for 7-[[(4-methoxyphenyl)sulfanylamino]methyl]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is COc1ccc(SNCC2CCc3c(sc4ncnc(Nc5cccc(C)c5)c34)C2)cc1.

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

The InChIKey is URACPKUTOBLDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS2/c1-16-4-3-5-18(12-16)29-24-23-21-11-6-17(13-22(21)31-25(23)27-15-26-24)14-28-32-20-9-7-19(30-2)8-10-20/h3-5,7-10,12,15,17,28H,6,11,13-14H2,1-2H3,(H,26,27,29).

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

7-[[(4-methoxyphenyl)sulfanylamino]methyl]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 462.64 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(4-methoxyphenyl)sulfanylamino]methyl]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142993771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).