3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium

C17H23ClN3OS+ — CID 9217355

IUPAC3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=S)NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H22ClN3OS/c1-21(2)11-3-10-19-17(23)20-12-15-8-9-16(22-15)13-4-6-14(18)7-5-13/h4-9H,3,10-12H2,1-2H3,(H2,19,20,23)/p+1
InChIKeyBWFOTBPPIYHVIM-UHFFFAOYSA-O
MW352.91 g/mol
LogP2.10
Rot. Bonds7

About 3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium

3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium (PubChem CID 9217355) has the molecular formula C17H23ClN3OS+ and a molecular weight of 352.91 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium
PubChem CID9217355
Molecular FormulaC17H23ClN3OS+
Molecular Weight352.91 g/mol
Exact Mass352.12
IUPAC Name3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=S)NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H22ClN3OS/c1-21(2)11-3-10-19-17(23)20-12-15-8-9-16(22-15)13-4-6-14(18)7-5-13/h4-9H,3,10-12H2,1-2H3,(H2,19,20,23)/p+1
InChIKeyBWFOTBPPIYHVIM-UHFFFAOYSA-O
XLogP2.10
TPSA41.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium?
The IUPAC name of 3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium (CID 9217355) is 3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium?
The canonical SMILES for 3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium is C[NH+](C)CCCNC(=S)NCc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium?
The InChIKey is BWFOTBPPIYHVIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22ClN3OS/c1-21(2)11-3-10-19-17(23)20-12-15-8-9-16(22-15)13-4-6-14(18)7-5-13/h4-9H,3,10-12H2,1-2H3,(H2,19,20,23)/p+1.
What are the key properties of 3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium?
3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium has a molecular weight of 352.91 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium is sourced from PubChem (CID 9217355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).