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

C15H14N2O3S — CID 776928

IUPAC(E)-3-(furan-2-yl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C15H14N2O3S/c1-19-13-5-2-4-11(10-13)16-15(21)17-14(18)8-7-12-6-3-9-20-12/h2-10H,1H3,(H2,16,17,18,21)/b8-7+
InChIKeyWQWCTBOLWVDIJQ-BQYQJAHWSA-N
MW302.36 g/mol
LogP2.81
Rot. Bonds4

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

(E)-3-(furan-2-yl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 776928) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
PubChem CID776928
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name(E)-3-(furan-2-yl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C15H14N2O3S/c1-19-13-5-2-4-11(10-13)16-15(21)17-14(18)8-7-12-6-3-9-20-12/h2-10H,1H3,(H2,16,17,18,21)/b8-7+
InChIKeyWQWCTBOLWVDIJQ-BQYQJAHWSA-N
XLogP2.81
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.81
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-Furfuryl-3-phenyl-2-thiourea
CID 689750
5-Furan-2-ylmethylene-1-phenyl-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 1559791
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide
CID 734541
1-(4-Acetyl-phenyl)-3-(3-furan-2-yl-acryloyl)-thiourea
CID 826520
(E)-3-(furan-2-yl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 835019
(2E)-3-(furan-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 963804
N-(2-ethoxyphenyl)-N'-(2-furoyl)thiourea
CID 1226907
1-(3-ethoxyphenyl)-5-(2-furylmethylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2258593
5-Furan-2-ylmethylene-1-(4-methoxy-phenyl)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 5757581
1-(Furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 2252938
N-(4-ethoxyphenyl)-N'-(2-furylmethyl)thiourea
CID 759714
1-(3-Furan-2-yl-acryloyl)-3-(3-nitro-phenyl)-thiourea
CID 786704

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide (CID 776928) is (E)-3-(furan-2-yl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide is COc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)c1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is WQWCTBOLWVDIJQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-19-13-5-2-4-11(10-13)16-15(21)17-14(18)8-7-12-6-3-9-20-12/h2-10H,1H3,(H2,16,17,18,21)/b8-7+.
What are the key properties of (E)-3-(furan-2-yl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 302.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 776928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).