3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide

C22H19N3O4S — CID 3519372

IUPAC3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)NNC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C22H19N3O4S/c26-20(13-12-17-9-6-14-28-17)23-22(30)25-24-21(27)15-29-19-11-5-4-10-18(19)16-7-2-1-3-8-16/h1-14H,15H2,(H,24,27)(H2,23,25,26,30)
InChIKeyIEEYHNSNBHZSSG-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.06
Rot. Bonds6

About 3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide

3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide (PubChem CID 3519372) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
PubChem CID3519372
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)NNC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C22H19N3O4S/c26-20(13-12-17-9-6-14-28-17)23-22(30)25-24-21(27)15-29-19-11-5-4-10-18(19)16-7-2-1-3-8-16/h1-14H,15H2,(H,24,27)(H2,23,25,26,30)
InChIKeyIEEYHNSNBHZSSG-UHFFFAOYSA-N
XLogP3.06
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.06
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

3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3514149
3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3622606
(E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134934
3-phenyl-N'-[2-(2-phenylphenoxy)acetyl]prop-2-enehydrazide
CID 5088874
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
(E)-3-(furan-2-yl)-N-[(phenylcarbamoylamino)carbamothioyl]prop-2-enamide
CID 6134574
(E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134777
3-(furan-2-yl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4931796
N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide
CID 4959020
2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3509710
2-(2-methylphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 26164254
(E)-3-(2-bromophenyl)-N'-[2-(2-phenylphenoxy)acetyl]prop-2-enehydrazide
CID 26840564

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide (CID 3519372) is 3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide is O=C(C=Cc1ccco1)NC(=S)NNC(=O)COc1ccccc1-c1ccccc1.
What is the InChIKey of 3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The InChIKey is IEEYHNSNBHZSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c26-20(13-12-17-9-6-14-28-17)23-22(30)25-24-21(27)15-29-19-11-5-4-10-18(19)16-7-2-1-3-8-16/h1-14H,15H2,(H,24,27)(H2,23,25,26,30).
What are the key properties of 3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide has a molecular weight of 421.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3519372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).