N-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide

C13H10Cl2N2O2S — CID 2343968

IUPACN-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)NCc1ccc(Cl)cc1Cl)c1ccco1
InChIInChI=1S/C13H10Cl2N2O2S/c14-9-4-3-8(10(15)6-9)7-16-13(20)17-12(18)11-2-1-5-19-11/h1-6H,7H2,(H2,16,17,18,20)
InChIKeyXJXQWRRXLDSSIP-UHFFFAOYSA-N
MW329.21 g/mol
LogP3.39
Rot. Bonds3

About N-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide

N-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide (PubChem CID 2343968) has the molecular formula C13H10Cl2N2O2S and a molecular weight of 329.21 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide
PubChem CID2343968
Molecular FormulaC13H10Cl2N2O2S
Molecular Weight329.21 g/mol
Exact Mass327.98
IUPAC NameN-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)NCc1ccc(Cl)cc1Cl)c1ccco1
InChIInChI=1S/C13H10Cl2N2O2S/c14-9-4-3-8(10(15)6-9)7-16-13(20)17-12(18)11-2-1-5-19-11/h1-6H,7H2,(H2,16,17,18,20)
InChIKeyXJXQWRRXLDSSIP-UHFFFAOYSA-N
XLogP3.39
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 53.39
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-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide (CID 2343968) is N-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide is O=C(NC(=S)NCc1ccc(Cl)cc1Cl)c1ccco1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide?
The InChIKey is XJXQWRRXLDSSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2S/c14-9-4-3-8(10(15)6-9)7-16-13(20)17-12(18)11-2-1-5-19-11/h1-6H,7H2,(H2,16,17,18,20).
What are the key properties of N-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide?
N-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide has a molecular weight of 329.21 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methylcarbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 2343968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).