5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one

C28H28N8O3S2 — CID 157387380

About 5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one

5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one (PubChem CID 157387380) has the molecular formula C28H28N8O3S2 and a molecular weight of 588.72 g/mol. Its IUPAC name is 5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one.

Molecular Properties

• Compound Name: 5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
• PubChem CID: 157387380
• Molecular Formula: C28H28N8O3S2
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.17
• IUPAC Name: 5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
• SMILES: CC1SC(=O)NN=C1c1ccc(N)c(N)c1.COc1cccc(-c2nc3ccc(C4=NNC(=O)SC4C)cc3[nH]2)c1
• InChI: InChI=1S/C18H16N4O2S.C10H12N4OS/c1-10-16(21-22-18(23)25-10)11-6-7-14-15(9-11)20-17(19-14)12-4-3-5-13(8-12)24-2;1-5-9(13-14-10(15)16-5)6-2-3-7(11)8(12)4-6/h3-10H,1-2H3,(H,19,20)(H,22,23);2-5H,11-12H2,1H3,(H,14,15)
• InChIKey: BLPANGYUZXJQER-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 172.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?

The IUPAC name of 5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one (CID 157387380) is 5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one.

What is the SMILES notation for 5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?

The canonical SMILES for 5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one is CC1SC(=O)NN=C1c1ccc(N)c(N)c1.COc1cccc(-c2nc3ccc(C4=NNC(=O)SC4C)cc3[nH]2)c1.

What is the InChIKey of 5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?

The InChIKey is BLPANGYUZXJQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S.C10H12N4OS/c1-10-16(21-22-18(23)25-10)11-6-7-14-15(9-11)20-17(19-14)12-4-3-5-13(8-12)24-2;1-5-9(13-14-10(15)16-5)6-2-3-7(11)8(12)4-6/h3-10H,1-2H3,(H,19,20)(H,22,23);2-5H,11-12H2,1H3,(H,14,15).

What are the key properties of 5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?

5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one has a molecular weight of 588.72 g/mol, XLogP of 5.19, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 157387380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).