N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide

C20H21BrN4OS — CID 135954974

About N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide

N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide (PubChem CID 135954974) has the molecular formula C20H21BrN4OS and a molecular weight of 445.39 g/mol. Its IUPAC name is N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide
• PubChem CID: 135954974
• Molecular Formula: C20H21BrN4OS
• Molecular Weight: 445.39 g/mol
• Exact Mass: 444.06
• IUPAC Name: N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1ccc(C2=NN/C(=N/c3cccc(Br)c3)SC2)cc1
• InChI: InChI=1S/C20H21BrN4OS/c1-13(2)10-19(26)22-16-8-6-14(7-9-16)18-12-27-20(25-24-18)23-17-5-3-4-15(21)11-17/h3-9,11,13H,10,12H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: YJGCJFMGVGEPEN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 65.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.39
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide?

The IUPAC name of N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide (CID 135954974) is N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide.

What is the SMILES notation for N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide?

The canonical SMILES for N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(C2=NN/C(=N/c3cccc(Br)c3)SC2)cc1.

What is the InChIKey of N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide?

The InChIKey is YJGCJFMGVGEPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4OS/c1-13(2)10-19(26)22-16-8-6-14(7-9-16)18-12-27-20(25-24-18)23-17-5-3-4-15(21)11-17/h3-9,11,13H,10,12H2,1-2H3,(H,22,26)(H,23,25).

What are the key properties of N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide?

N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide has a molecular weight of 445.39 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 135954974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).