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

C15H14N2O3S — CID 884048

IUPAC3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(NC(=S)NC(=O)C=Cc2ccco2)c(O)c1
InChIInChI=1S/C15H14N2O3S/c1-10-4-6-12(13(18)9-10)16-15(21)17-14(19)7-5-11-3-2-8-20-11/h2-9,18H,1H3,(H2,16,17,19,21)
InChIKeyHPCHBDPPKKTGFV-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.82
Rot. Bonds3

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

3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 884048) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
PubChem CID884048
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(NC(=S)NC(=O)C=Cc2ccco2)c(O)c1
InChIInChI=1S/C15H14N2O3S/c1-10-4-6-12(13(18)9-10)16-15(21)17-14(19)7-5-11-3-2-8-20-11/h2-9,18H,1H3,(H2,16,17,19,21)
InChIKeyHPCHBDPPKKTGFV-UHFFFAOYSA-N
XLogP2.82
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 884378
(E)-3-(furan-2-yl)-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 884035
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884426
(E)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884427
(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 885243
(E)-3-(4-chlorophenyl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884929
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884603
(E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 22776560
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 960081
(E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1345270
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide (CID 884048) is 3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide is Cc1ccc(NC(=S)NC(=O)C=Cc2ccco2)c(O)c1.
What is the InChIKey of 3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is HPCHBDPPKKTGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-4-6-12(13(18)9-10)16-15(21)17-14(19)7-5-11-3-2-8-20-11/h2-9,18H,1H3,(H2,16,17,19,21).
What are the key properties of 3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide?
3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 302.36 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 884048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).