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

C16H14N2O3S — CID 826520

IUPAC(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C16H14N2O3S/c1-11(19)12-4-6-13(7-5-12)17-16(22)18-15(20)9-8-14-3-2-10-21-14/h2-10H,1H3,(H2,17,18,20,22)/b9-8+
InChIKeyWHBBJVDCIMXIAD-CMDGGOBGSA-N
MW314.37 g/mol
LogP3.01
Rot. Bonds4

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

(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 826520) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is (E)-N-[(4-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID826520
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C16H14N2O3S/c1-11(19)12-4-6-13(7-5-12)17-16(22)18-15(20)9-8-14-3-2-10-21-14/h2-10H,1H3,(H2,17,18,20,22)/b9-8+
InChIKeyWHBBJVDCIMXIAD-CMDGGOBGSA-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

1-(Furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 694026
(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1911770
1-(4-Acetylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 863535
5-Furan-2-ylmethylene-1-phenyl-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 1559791
(2E)-N-(4-Acetylphenyl)-3-(5-ethyl-2-furyl)acrylamide
CID 7464118
1-(3-Furan-2-yl-acryloyl)-3-(3-methoxy-phenyl)-thiourea
CID 776928
(E)-3-(furan-2-yl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 835019
3-[3-(3-Furan-2-yl-acryloyl)-thioureido]-benzoic acid
CID 845479
N-(2-furylmethyl)-N'-[4-(4-morpholinylcarbonyl)phenyl]thiourea
CID 970217
N-(3-acetylphenyl)-N'-(2-furylmethyl)thiourea
CID 970276
4-({[(2-Furylmethyl)amino]carbonothioyl}amino)benzamide
CID 971328
(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 1922630

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 826520) is (E)-N-[(4-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1.
What is the InChIKey of (E)-N-[(4-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is WHBBJVDCIMXIAD-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-11(19)12-4-6-13(7-5-12)17-16(22)18-15(20)9-8-14-3-2-10-21-14/h2-10H,1H3,(H2,17,18,20,22)/b9-8+.
What are the key properties of (E)-N-[(4-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[(4-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 (E)-N-[(4-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 826520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).