(E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide

C22H26N4O3S — CID 6180473

IUPAC(E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
SMILESCC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C22H26N4O3S/c1-16(2)21(28)26-13-11-25(12-14-26)19-8-4-3-7-18(19)23-22(30)24-20(27)10-9-17-6-5-15-29-17/h3-10,15-16H,11-14H2,1-2H3,(H2,23,24,27,30)/b10-9+
InChIKeyZAZPSGJOTQPOQA-MDZDMXLPSA-N
MW426.54 g/mol
LogP3.11
Rot. Bonds5

About (E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide

(E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 6180473) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
PubChem CID6180473
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
SMILESCC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C22H26N4O3S/c1-16(2)21(28)26-13-11-25(12-14-26)19-8-4-3-7-18(19)23-22(30)24-20(27)10-9-17-6-5-15-29-17/h3-10,15-16H,11-14H2,1-2H3,(H2,23,24,27,30)/b10-9+
InChIKeyZAZPSGJOTQPOQA-MDZDMXLPSA-N
XLogP3.11
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-Furan-2-ylmethylene-1-phenyl-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 1559791
(5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 2300529
Furan-2-carboxylic acid [2-(4-isobutyryl-piperazin-1-yl)-phenyl]-amide
CID 953772
5-Furan-2-ylmethylene-1-(4-methoxy-phenyl)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 5757581
1-(4-Ethoxy-phenyl)-5-furan-2-ylmethylene-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 2059125
1-(4-ethoxyphenyl)-5-[(5-methyl-2-furyl)methylene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2058360
4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 709304
N-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide
CID 738235
1-(4-Fluoro-phenyl)-5-furan-2-ylmethylene-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 777365
(2E)-N-{[4-(dimethylamino)phenyl]carbamothioyl}-3-(furan-2-yl)prop-2-enamide
CID 885083
(E)-3-(furan-2-yl)-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 887818
(E)-3-(furan-2-yl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 890356

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide (CID 6180473) is (E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide is CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)/C=C/c2ccco2)CC1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is ZAZPSGJOTQPOQA-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-16(2)21(28)26-13-11-25(12-14-26)19-8-4-3-7-18(19)23-22(30)24-20(27)10-9-17-6-5-15-29-17/h3-10,15-16H,11-14H2,1-2H3,(H2,23,24,27,30)/b10-9+.
What are the key properties of (E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 426.54 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6180473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).