N-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide

C22H22Cl2N2O2S — CID 17109830

IUPACN-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C22H22Cl2N2O2S/c23-15-1-2-16(17(24)8-15)18-3-4-19(28-18)20(27)25-21(29)26-22-9-12-5-13(10-22)7-14(6-12)11-22/h1-4,8,12-14H,5-7,9-11H2,(H2,25,26,27,29)
InChIKeyJGEBCILTNYWIEI-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.83
Rot. Bonds3

About N-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide

N-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17109830) has the molecular formula C22H22Cl2N2O2S and a molecular weight of 449.40 g/mol. Its IUPAC name is N-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide
PubChem CID17109830
Molecular FormulaC22H22Cl2N2O2S
Molecular Weight449.40 g/mol
Exact Mass448.08
IUPAC NameN-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C22H22Cl2N2O2S/c23-15-1-2-16(17(24)8-15)18-3-4-19(28-18)20(27)25-21(29)26-22-9-12-5-13(10-22)7-14(6-12)11-22/h1-4,8,12-14H,5-7,9-11H2,(H2,25,26,27,29)
InChIKeyJGEBCILTNYWIEI-UHFFFAOYSA-N
XLogP5.83
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171
N-[(2-cyanophenyl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 22776568
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17318351
5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide
CID 3450277
5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115574
N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 5094011
5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 11514393
N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17317422
N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17314404
N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 4030687
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17334833
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 70027888

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide (CID 17109830) is N-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of N-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is JGEBCILTNYWIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2S/c23-15-1-2-16(17(24)8-15)18-3-4-19(28-18)20(27)25-21(29)26-22-9-12-5-13(10-22)7-14(6-12)11-22/h1-4,8,12-14H,5-7,9-11H2,(H2,25,26,27,29).
What are the key properties of N-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide?
N-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 449.40 g/mol, XLogP of 5.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamothioyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17109830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).