N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C22H20N2O3S2 — CID 4958307

IUPACN-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NC(=S)Nc1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C22H20N2O3S2/c25-21(13-12-20-7-4-16-29-20)24-22(28)23-17-8-10-19(11-9-17)27-15-14-26-18-5-2-1-3-6-18/h1-13,16H,14-15H2,(H2,23,24,25,28)
InChIKeyJXWUNZZSBUHAFZ-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.73
Rot. Bonds8

About N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 4958307) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID4958307
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC NameN-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NC(=S)Nc1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C22H20N2O3S2/c25-21(13-12-20-7-4-16-29-20)24-22(28)23-17-8-10-19(11-9-17)27-15-14-26-18-5-2-1-3-6-18/h1-13,16H,14-15H2,(H2,23,24,25,28)
InChIKeyJXWUNZZSBUHAFZ-UHFFFAOYSA-N
XLogP4.73
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 922874
(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17227509
(E)-N-(4-heptoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 6235244
(E)-N-[4-(3-methylbutoxy)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 6235211
N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4939482
(E)-N-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 6235270
(E)-3-thiophen-2-yl-N-[4-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 2165477
4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208263
(E)-N-[(2-ethoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 1226916
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4927312
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3257983

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 4958307) is N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is O=C(C=Cc1cccs1)NC(=S)Nc1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is JXWUNZZSBUHAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c25-21(13-12-20-7-4-16-29-20)24-22(28)23-17-8-10-19(11-9-17)27-15-14-26-18-5-2-1-3-6-18/h1-13,16H,14-15H2,(H2,23,24,25,28).
What are the key properties of N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 424.55 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 4958307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).