N-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide

C22H22Cl2N2O2S — CID 17109837

IUPACN-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C22H22Cl2N2O2S/c23-16-2-1-13(10-17(16)24)18-3-4-19(28-18)21(27)26-22(29)25-20-14-6-11-5-12(8-14)9-15(20)7-11/h1-4,10-12,14-15,20H,5-9H2,(H2,25,26,27,29)
InChIKeyONPMVEBRMKAWLQ-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.68
Rot. Bonds3

About N-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide

N-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17109837) has the molecular formula C22H22Cl2N2O2S and a molecular weight of 449.40 g/mol. Its IUPAC name is N-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide
PubChem CID17109837
Molecular FormulaC22H22Cl2N2O2S
Molecular Weight449.40 g/mol
Exact Mass448.08
IUPAC NameN-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C22H22Cl2N2O2S/c23-16-2-1-13(10-17(16)24)18-3-4-19(28-18)21(27)26-22(29)25-20-14-6-11-5-12(8-14)9-15(20)7-11/h1-4,10-12,14-15,20H,5-9H2,(H2,25,26,27,29)
InChIKeyONPMVEBRMKAWLQ-UHFFFAOYSA-N
XLogP5.68
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 ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 17109837) is N-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of N-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is ONPMVEBRMKAWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2S/c23-16-2-1-13(10-17(16)24)18-3-4-19(28-18)21(27)26-22(29)25-20-14-6-11-5-12(8-14)9-15(20)7-11/h1-4,10-12,14-15,20H,5-9H2,(H2,25,26,27,29).
What are the key properties of N-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide?
N-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 449.40 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17109837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).