N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide

C19H19Cl2N3O2S — CID 4566683

IUPACN-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)NC1CN2CCC1CC2)c1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C19H19Cl2N3O2S/c20-13-3-1-2-12(17(13)21)15-4-5-16(26-15)18(25)23-19(27)22-14-10-24-8-6-11(14)7-9-24/h1-5,11,14H,6-10H2,(H2,22,23,25,27)
InChIKeyVHWMOTIDWNLPLA-UHFFFAOYSA-N
MW424.35 g/mol
LogP3.95
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide (PubChem CID 4566683) has the molecular formula C19H19Cl2N3O2S and a molecular weight of 424.35 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide
PubChem CID4566683
Molecular FormulaC19H19Cl2N3O2S
Molecular Weight424.35 g/mol
Exact Mass423.06
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)NC1CN2CCC1CC2)c1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C19H19Cl2N3O2S/c20-13-3-1-2-12(17(13)21)15-4-5-16(26-15)18(25)23-19(27)22-14-10-24-8-6-11(14)7-9-24/h1-5,11,14H,6-10H2,(H2,22,23,25,27)
InChIKeyVHWMOTIDWNLPLA-UHFFFAOYSA-N
XLogP3.95
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3377513
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluorophenyl)furan-2-carboxamide
CID 18181740
N-[(4-acetylphenyl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 1395394
5-(2,3-dichlorophenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 23095039
5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 1396155
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 4602961
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 17317714
5-(2,3-dichlorophenyl)-N-[(2,5-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 2065633
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(2-fluoro-3-pyridinyl)furan-2-carboxamide
CID 21350196
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 18180318
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(ethylamino)phenyl]furan-2-carboxamide
CID 18182046
5-(2,3-dichlorophenyl)-N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 1395615

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide (CID 4566683) is N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)NC1CN2CCC1CC2)c1ccc(-c2cccc(Cl)c2Cl)o1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide?
The InChIKey is VHWMOTIDWNLPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O2S/c20-13-3-1-2-12(17(13)21)15-4-5-16(26-15)18(25)23-19(27)22-14-10-24-8-6-11(14)7-9-24/h1-5,11,14H,6-10H2,(H2,22,23,25,27).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide has a molecular weight of 424.35 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 4566683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).