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

C15H14N2O2S — CID 827090

IUPAC(E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C15H14N2O2S/c1-11-4-2-5-12(10-11)16-15(20)17-14(18)8-7-13-6-3-9-19-13/h2-10H,1H3,(H2,16,17,18,20)/b8-7+
InChIKeyQLENBHULDZNUJW-BQYQJAHWSA-N
MW286.36 g/mol
LogP3.11
Rot. Bonds3

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

(E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 827090) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
PubChem CID827090
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name(E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C15H14N2O2S/c1-11-4-2-5-12(10-11)16-15(20)17-14(18)8-7-13-6-3-9-19-13/h2-10H,1H3,(H2,16,17,18,20)/b8-7+
InChIKeyQLENBHULDZNUJW-BQYQJAHWSA-N
XLogP3.11
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.11
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

1-(Furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 694026
(2E)-2-cyano-3-(5-methylfuran-2-yl)-N-(3-methylphenyl)prop-2-enamide
CID 738805
2-(2-furoyl)-N-(2-methylphenyl)hydrazinecarbothioamide
CID 843888
(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
Furan-2-carboxylic acid [2,2,2-trichloro-1-(3-m-tolyl-thioureido)-ethyl]-amide
CID 3094957
1-(3-Furan-2-yl-acryloyl)-3-(3-methoxy-phenyl)-thiourea
CID 776928
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
3-[3-(3-Furan-2-yl-acryloyl)-thioureido]-benzoic acid
CID 845479
N-(3-acetylphenyl)-N'-(2-furylmethyl)thiourea
CID 970276

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide (CID 827090) is (E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide is Cc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)c1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is QLENBHULDZNUJW-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-11-4-2-5-12(10-11)16-15(20)17-14(18)8-7-13-6-3-9-19-13/h2-10H,1H3,(H2,16,17,18,20)/b8-7+.
What are the key properties of (E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 286.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 827090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).