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

C16H14N2O3S — CID 884938

IUPACN-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)C=Cc2ccco2)c1
InChIInChI=1S/C16H14N2O3S/c1-11(19)12-4-2-5-13(10-12)17-16(22)18-15(20)8-7-14-6-3-9-21-14/h2-10H,1H3,(H2,17,18,20,22)
InChIKeyFRTXVWXQZRDMMN-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.01
Rot. Bonds4

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

N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 884938) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID884938
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)C=Cc2ccco2)c1
InChIInChI=1S/C16H14N2O3S/c1-11(19)12-4-2-5-13(10-12)17-16(22)18-15(20)8-7-14-6-3-9-21-14/h2-10H,1H3,(H2,17,18,20,22)
InChIKeyFRTXVWXQZRDMMN-UHFFFAOYSA-N
XLogP3.01
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 1343643
(E)-3-(furan-2-yl)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]prop-2-enamide
CID 916644
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
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
methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 2303057
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
CID 748204
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4927303
N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619
(Z)-N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2202149
N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2904238

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 884938) is N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is CC(=O)c1cccc(NC(=S)NC(=O)C=Cc2ccco2)c1.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is FRTXVWXQZRDMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-11(19)12-4-2-5-13(10-12)17-16(22)18-15(20)8-7-14-6-3-9-21-14/h2-10H,1H3,(H2,17,18,20,22).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 314.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 884938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).