N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C18H20N2O2S — CID 2904238

IUPACN-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCCCCc1ccc(NC(=S)NC(=O)C=Cc2ccco2)cc1
InChIInChI=1S/C18H20N2O2S/c1-2-3-5-14-7-9-15(10-8-14)19-18(23)20-17(21)12-11-16-6-4-13-22-16/h4,6-13H,2-3,5H2,1H3,(H2,19,20,21,23)
InChIKeyXKNPTBXEQQZNDR-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.15
Rot. Bonds6

About N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 2904238) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID2904238
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCCCCc1ccc(NC(=S)NC(=O)C=Cc2ccco2)cc1
InChIInChI=1S/C18H20N2O2S/c1-2-3-5-14-7-9-15(10-8-14)19-18(23)20-17(21)12-11-16-6-4-13-22-16/h4,6-13H,2-3,5H2,1H3,(H2,19,20,21,23)
InChIKeyXKNPTBXEQQZNDR-UHFFFAOYSA-N
XLogP4.15
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 3518953
N-[(4-tetradecylphenyl)carbamothioyl]furan-2-carboxamide
CID 11732936
N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884938
(E)-3-(furan-2-yl)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]prop-2-enamide
CID 916644
3-(furan-2-yl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 5181707
N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 22779451
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4927303
3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide
CID 5209518

Frequently Asked Questions

What is the IUPAC name of N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 2904238) is N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is CCCCc1ccc(NC(=S)NC(=O)C=Cc2ccco2)cc1.
What is the InChIKey of N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is XKNPTBXEQQZNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-2-3-5-14-7-9-15(10-8-14)19-18(23)20-17(21)12-11-16-6-4-13-22-16/h4,6-13H,2-3,5H2,1H3,(H2,19,20,21,23).
What are the key properties of N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 328.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 2904238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).