(E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide

C19H21N3O4S — CID 6233572

IUPAC(E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
SMILESCC(C)COc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C19H21N3O4S/c1-13(2)12-26-16-7-5-14(6-8-16)18(24)21-22-19(27)20-17(23)10-9-15-4-3-11-25-15/h3-11,13H,12H2,1-2H3,(H,21,24)(H2,20,22,23,27)/b10-9+
InChIKeyQGPKJQJREMHTHV-MDZDMXLPSA-N
MW387.46 g/mol
LogP2.66
Rot. Bonds6

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

(E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide (PubChem CID 6233572) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
PubChem CID6233572
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name(E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
SMILESCC(C)COc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C19H21N3O4S/c1-13(2)12-26-16-7-5-14(6-8-16)18(24)21-22-19(27)20-17(23)10-9-15-4-3-11-25-15/h3-11,13H,12H2,1-2H3,(H,21,24)(H2,20,22,23,27)/b10-9+
InChIKeyQGPKJQJREMHTHV-MDZDMXLPSA-N
XLogP2.66
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 4510733
ethyl 4-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioylamino]-4-oxobut-2-enoate
CID 4930348
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510593
2-methyl-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]propanamide
CID 4930344
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
N'-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-methoxybenzohydrazide
CID 922444
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953228
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510328
3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide
CID 3132655
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide
CID 4930298

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide (CID 6233572) is (E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide is CC(C)COc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccco2)cc1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide?
The InChIKey is QGPKJQJREMHTHV-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13(2)12-26-16-7-5-14(6-8-16)18(24)21-22-19(27)20-17(23)10-9-15-4-3-11-25-15/h3-11,13H,12H2,1-2H3,(H,21,24)(H2,20,22,23,27)/b10-9+.
What are the key properties of (E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide has a molecular weight of 387.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6233572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).