N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide

C19H16N2O4S2 — CID 148887016

IUPACN-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)Cc2ccccc2)cc1)c1ccco1
InChIInChI=1S/C19H16N2O4S2/c22-18(17-7-4-12-25-17)21-19(26)20-15-8-10-16(11-9-15)27(23,24)13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,20,21,22,26)
InChIKeyPEEDTRTWTNCFOF-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.38
Rot. Bonds5

About N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide

N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 148887016) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
PubChem CID148887016
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC NameN-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)Cc2ccccc2)cc1)c1ccco1
InChIInChI=1S/C19H16N2O4S2/c22-18(17-7-4-12-25-17)21-19(26)20-15-8-10-16(11-9-15)27(23,24)13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,20,21,22,26)
InChIKeyPEEDTRTWTNCFOF-UHFFFAOYSA-N
XLogP3.38
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17233679
4-(furan-2-carbonylcarbamothioylamino)benzoate
CID 6945375
N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
CID 2329057
N-[(4-tetradecylphenyl)carbamothioyl]furan-2-carboxamide
CID 11732936
N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 5348605
N-[4-(benzylsulfamoyl)phenyl]furan-2-carboxamide
CID 1315512
N-[[4-[[(1R)-1-(1-adamantyl)ethyl]sulfamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 7060188
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 978363
2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate
CID 19187791
N-[(2-iodophenyl)carbamothioyl]furan-2-carboxamide
CID 1125144
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[(2-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 1226907

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide (CID 148887016) is N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)Cc2ccccc2)cc1)c1ccco1.
What is the InChIKey of N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is PEEDTRTWTNCFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c22-18(17-7-4-12-25-17)21-19(26)20-15-8-10-16(11-9-15)27(23,24)13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,20,21,22,26).
What are the key properties of N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide?
N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 148887016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).