4-(furan-2-carbonylcarbamothioylamino)benzoate

C13H9N2O4S- — CID 6945375

IUPAC4-(furan-2-carbonylcarbamothioylamino)benzoate
SMILESO=C([O-])c1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIInChI=1S/C13H10N2O4S/c16-11(10-2-1-7-19-10)15-13(20)14-9-5-3-8(4-6-9)12(17)18/h1-7H,(H,17,18)(H2,14,15,16,20)/p-1
InChIKeyIEQUUQVDFBYTQG-UHFFFAOYSA-M
MW289.29 g/mol
LogP0.77
Rot. Bonds3

About 4-(furan-2-carbonylcarbamothioylamino)benzoate

4-(furan-2-carbonylcarbamothioylamino)benzoate (PubChem CID 6945375) has the molecular formula C13H9N2O4S- and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-(furan-2-carbonylcarbamothioylamino)benzoate.

Molecular Properties

Compound Name4-(furan-2-carbonylcarbamothioylamino)benzoate
PubChem CID6945375
Molecular FormulaC13H9N2O4S-
Molecular Weight289.29 g/mol
Exact Mass289.03
IUPAC Name4-(furan-2-carbonylcarbamothioylamino)benzoate
SMILESO=C([O-])c1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIInChI=1S/C13H10N2O4S/c16-11(10-2-1-7-19-10)15-13(20)14-9-5-3-8(4-6-9)12(17)18/h1-7H,(H,17,18)(H2,14,15,16,20)/p-1
InChIKeyIEQUUQVDFBYTQG-UHFFFAOYSA-M
XLogP0.77
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.77
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-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
CID 148887016
2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate
CID 19187791
N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17233679
N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
CID 2329057
N-[(4-tetradecylphenyl)carbamothioyl]furan-2-carboxamide
CID 11732936
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
CID 7316472
4-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 7316279
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 978363
4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide
CID 58119290
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 1341400
N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 2235526

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonylcarbamothioylamino)benzoate?
The IUPAC name of 4-(furan-2-carbonylcarbamothioylamino)benzoate (CID 6945375) is 4-(furan-2-carbonylcarbamothioylamino)benzoate.
What is the SMILES notation for 4-(furan-2-carbonylcarbamothioylamino)benzoate?
The canonical SMILES for 4-(furan-2-carbonylcarbamothioylamino)benzoate is O=C([O-])c1ccc(NC(=S)NC(=O)c2ccco2)cc1.
What is the InChIKey of 4-(furan-2-carbonylcarbamothioylamino)benzoate?
The InChIKey is IEQUUQVDFBYTQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10N2O4S/c16-11(10-2-1-7-19-10)15-13(20)14-9-5-3-8(4-6-9)12(17)18/h1-7H,(H,17,18)(H2,14,15,16,20)/p-1.
What are the key properties of 4-(furan-2-carbonylcarbamothioylamino)benzoate?
4-(furan-2-carbonylcarbamothioylamino)benzoate has a molecular weight of 289.29 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonylcarbamothioylamino)benzoate is sourced from PubChem (CID 6945375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).