butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate

C17H18N2O4S — CID 2269652

IUPACbutyl 4-(furan-2-carbonylcarbamothioylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIInChI=1S/C17H18N2O4S/c1-2-3-10-23-16(21)12-6-8-13(9-7-12)18-17(24)19-15(20)14-5-4-11-22-14/h4-9,11H,2-3,10H2,1H3,(H2,18,19,20,24)
InChIKeyZZSZZRNJRUNDTK-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.36
Rot. Bonds6

About butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate

butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate (PubChem CID 2269652) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(furan-2-carbonylcarbamothioylamino)benzoate
PubChem CID2269652
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Namebutyl 4-(furan-2-carbonylcarbamothioylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIInChI=1S/C17H18N2O4S/c1-2-3-10-23-16(21)12-6-8-13(9-7-12)18-17(24)19-15(20)14-5-4-11-22-14/h4-9,11H,2-3,10H2,1H3,(H2,18,19,20,24)
InChIKeyZZSZZRNJRUNDTK-UHFFFAOYSA-N
XLogP3.36
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.36
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-(4-methylphenyl)furan-2-carboxamide
CID 785196
N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide
CID 940607
1-(4-Acetylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 863535
Methyl 2-(furan-2-carbonylamino)benzoate
CID 310138
4-(3-{2,2,2-Trichloro-1-[(furan-2-carbonyl)-amino]-ethyl}-thioureido)-benzoic acid
CID 2829932
1-(4-Acetyl-phenyl)-3-(3-furan-2-yl-acryloyl)-thiourea
CID 826520
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 888533
N-(2-furylmethyl)-N'-[4-(4-morpholinylcarbonyl)phenyl]thiourea
CID 970217
4-({[(2-Furylmethyl)amino]carbonothioyl}amino)benzamide
CID 971328
4-{2-[(Furan-2-carbonyl)-amino]-3-furan-2-yl-acryloylamino}-benzoic acid
CID 1163059
N-(2-ethoxyphenyl)-N'-(2-furoyl)thiourea
CID 1226907
Butyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
CID 1903239

Frequently Asked Questions

What is the IUPAC name of butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate?
The IUPAC name of butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate (CID 2269652) is butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate.
What is the SMILES notation for butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate?
The canonical SMILES for butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate is CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1.
What is the InChIKey of butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate?
The InChIKey is ZZSZZRNJRUNDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-2-3-10-23-16(21)12-6-8-13(9-7-12)18-17(24)19-15(20)14-5-4-11-22-14/h4-9,11H,2-3,10H2,1H3,(H2,18,19,20,24).
What are the key properties of butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate?
butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate has a molecular weight of 346.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate is sourced from PubChem (CID 2269652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).