N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C26H32N4OS3 — CID 126479118

About N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 126479118) has the molecular formula C26H32N4OS3 and a molecular weight of 512.77 g/mol. Its IUPAC name is N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 126479118
• Molecular Formula: C26H32N4OS3
• Molecular Weight: 512.77 g/mol
• Exact Mass: 512.17
• IUPAC Name: N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: CCN(CC)CC.CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(=S)[nH]c32)cc1
• InChI: InChI=1S/C20H17N3OS3.C6H15N/c1-3-13-8-10-14(11-9-13)22-17-16(27-20(22)26)18(24)23(19(25)21-17)15-7-5-4-6-12(15)2;1-4-7(5-2)6-3/h4-11H,3H2,1-2H3,(H,21,25);4-6H2,1-3H3
• InChIKey: XWMLFDWUCISIMM-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 45.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.77
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 126479118) is N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCN(CC)CC.CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(=S)[nH]c32)cc1.

What is the InChIKey of N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is XWMLFDWUCISIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS3.C6H15N/c1-3-13-8-10-14(11-9-13)22-17-16(27-20(22)26)18(24)23(19(25)21-17)15-7-5-4-6-12(15)2;1-4-7(5-2)6-3/h4-11H,3H2,1-2H3,(H,21,25);4-6H2,1-3H3.

What are the key properties of N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 512.77 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;3-(4-ethylphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 126479118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).