N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C18H19N3O3S2 — CID 5116973

IUPACN-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)C=Cc2cccs2)cc1
InChIInChI=1S/C18H19N3O3S2/c1-2-13-5-7-14(8-6-13)24-12-17(23)20-21-18(25)19-16(22)10-9-15-4-3-11-26-15/h3-11H,2,12H2,1H3,(H,20,23)(H2,19,21,22,25)
InChIKeyNCNHTTVFDZUOHQ-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.42
Rot. Bonds6

About N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 5116973) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID5116973
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC NameN-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)C=Cc2cccs2)cc1
InChIInChI=1S/C18H19N3O3S2/c1-2-13-5-7-14(8-6-13)24-12-17(23)20-21-18(25)19-16(22)10-9-15-4-3-11-26-15/h3-11H,2,12H2,1H3,(H,20,23)(H2,19,21,22,25)
InChIKeyNCNHTTVFDZUOHQ-UHFFFAOYSA-N
XLogP2.42
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.42
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

N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208265
(E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6132778
(E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6129417
2-(4-ethylphenoxy)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5416726
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093
N'-[2-(4-nitrophenoxy)acetyl]-3-thiophen-2-ylprop-2-enehydrazide
CID 3392985
N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208268
4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208263
4-ethyl-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
CID 8879645
N'-[2-(4-ethylphenoxy)acetyl]-4-thiophen-2-ylbutanehydrazide
CID 9472040
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4958307
(E)-N-[[(2-methylbenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6301421

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 5116973) is N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is CCc1ccc(OCC(=O)NNC(=S)NC(=O)C=Cc2cccs2)cc1.
What is the InChIKey of N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is NCNHTTVFDZUOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-2-13-5-7-14(8-6-13)24-12-17(23)20-21-18(25)19-16(22)10-9-15-4-3-11-26-15/h3-11H,2,12H2,1H3,(H,20,23)(H2,19,21,22,25).
What are the key properties of N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 389.50 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 5116973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).