butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate

C21H20N2O4S — CID 2292185

IUPACbutyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C21H20N2O4S/c1-2-3-12-26-20(25)14-8-10-16(11-9-14)22-21(28)23-19(24)18-13-15-6-4-5-7-17(15)27-18/h4-11,13H,2-3,12H2,1H3,(H2,22,23,24,28)
InChIKeySAOLGSHCAMOQOU-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.52
Rot. Bonds6

About butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate

butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate (PubChem CID 2292185) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
PubChem CID2292185
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Namebutyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C21H20N2O4S/c1-2-3-12-26-20(25)14-8-10-16(11-9-14)22-21(28)23-19(24)18-13-15-6-4-5-7-17(15)27-18/h4-11,13H,2-3,12H2,1H3,(H2,22,23,24,28)
InChIKeySAOLGSHCAMOQOU-UHFFFAOYSA-N
XLogP4.52
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041861
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 17128797
butyl 4-(propanoylcarbamothioylamino)benzoate
CID 59787010
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941401
butyl 4-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 43909390
phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 21041865
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1148416

Frequently Asked Questions

What is the IUPAC name of butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate?
The IUPAC name of butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate (CID 2292185) is butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate.
What is the SMILES notation for butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate?
The canonical SMILES for butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate is CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate?
The InChIKey is SAOLGSHCAMOQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-3-12-26-20(25)14-8-10-16(11-9-14)22-21(28)23-19(24)18-13-15-6-4-5-7-17(15)27-18/h4-11,13H,2-3,12H2,1H3,(H2,22,23,24,28).
What are the key properties of butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate?
butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate has a molecular weight of 396.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate is sourced from PubChem (CID 2292185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).