N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C17H20N4OS — CID 135468790

About N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135468790) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

• Compound Name: N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
• PubChem CID: 135468790
• Molecular Formula: C17H20N4OS
• Molecular Weight: 328.44 g/mol
• Exact Mass: 328.14
• IUPAC Name: N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
• SMILES: Cc1cc(C2=NN/C(=N/C3CC3)SC2)c(C)n1Cc1ccco1
• InChI: InChI=1S/C17H20N4OS/c1-11-8-15(12(2)21(11)9-14-4-3-7-22-14)16-10-23-17(20-19-16)18-13-5-6-13/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,18,20)
• InChIKey: YJPYBDXCBVFRAM-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.44
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?

The IUPAC name of N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135468790) is N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

What is the SMILES notation for N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?

The canonical SMILES for N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/C3CC3)SC2)c(C)n1Cc1ccco1.

What is the InChIKey of N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?

The InChIKey is YJPYBDXCBVFRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-11-8-15(12(2)21(11)9-14-4-3-7-22-14)16-10-23-17(20-19-16)18-13-5-6-13/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,18,20).

What are the key properties of N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?

N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 328.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135468790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).