3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea

C50H46Cl2N12O6S2 — CID 161040668

About 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea

3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea (PubChem CID 161040668) has the molecular formula C50H46Cl2N12O6S2 and a molecular weight of 1046.04 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea.

Molecular Properties

• Compound Name: 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea
• PubChem CID: 161040668
• Molecular Formula: C50H46Cl2N12O6S2
• Molecular Weight: 1046.04 g/mol
• Exact Mass: 1044.25
• IUPAC Name: 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea
• SMILES: Cn1c(-c2ccco2)nc2cc(C3=NN(CCCN)C(=O)SC3)ccc21.Cn1c(-c2ccco2)nc2cc(C3=NN(CCCNC(=O)Nc4ccc(Cl)cc4)C(=O)SC3)ccc21.O=C=Nc1ccc(Cl)cc1
• InChI: InChI=1S/C25H23ClN6O3S.C18H19N5O2S.C7H4ClNO/c1-31-21-10-5-16(14-19(21)29-23(31)22-4-2-13-35-22)20-15-36-25(34)32(30-20)12-3-11-27-24(33)28-18-8-6-17(26)7-9-18;1-22-15-6-5-12(10-13(15)20-17(22)16-4-2-9-25-16)14-11-26-18(24)23(21-14)8-3-7-19;8-6-1-3-7(4-2-6)9-5-10/h2,4-10,13-14H,3,11-12,15H2,1H3,(H2,27,28,33);2,4-6,9-10H,3,7-8,11,19H2,1H3;1-4H
• InChIKey: UAVMDESUNCJVQW-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 223.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.04
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea?

The IUPAC name of 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea (CID 161040668) is 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea.

What is the SMILES notation for 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea?

The canonical SMILES for 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea is Cn1c(-c2ccco2)nc2cc(C3=NN(CCCN)C(=O)SC3)ccc21.Cn1c(-c2ccco2)nc2cc(C3=NN(CCCNC(=O)Nc4ccc(Cl)cc4)C(=O)SC3)ccc21.O=C=Nc1ccc(Cl)cc1.

What is the InChIKey of 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea?

The InChIKey is UAVMDESUNCJVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3S.C18H19N5O2S.C7H4ClNO/c1-31-21-10-5-16(14-19(21)29-23(31)22-4-2-13-35-22)20-15-36-25(34)32(30-20)12-3-11-27-24(33)28-18-8-6-17(26)7-9-18;1-22-15-6-5-12(10-13(15)20-17(22)16-4-2-9-25-16)14-11-26-18(24)23(21-14)8-3-7-19;8-6-1-3-7(4-2-6)9-5-10/h2,4-10,13-14H,3,11-12,15H2,1H3,(H2,27,28,33);2,4-6,9-10H,3,7-8,11,19H2,1H3;1-4H.

What are the key properties of 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea?

3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea has a molecular weight of 1046.04 g/mol, XLogP of 10.93, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one;1-chloro-4-isocyanatobenzene;1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea is sourced from PubChem (CID 161040668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).