(E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C18H19N3O3S2 — CID 6132778

IUPAC(E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C18H19N3O3S2/c1-12-5-3-6-13(2)17(12)24-11-16(23)20-21-18(25)19-15(22)9-8-14-7-4-10-26-14/h3-10H,11H2,1-2H3,(H,20,23)(H2,19,21,22,25)/b9-8+
InChIKeyUBYDNIAOUAKGHB-CMDGGOBGSA-N
MW389.50 g/mol
LogP2.48
Rot. Bonds5

About (E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 6132778) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID6132778
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name(E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C18H19N3O3S2/c1-12-5-3-6-13(2)17(12)24-11-16(23)20-21-18(25)19-15(22)9-8-14-7-4-10-26-14/h3-10H,11H2,1-2H3,(H,20,23)(H2,19,21,22,25)/b9-8+
InChIKeyUBYDNIAOUAKGHB-CMDGGOBGSA-N
XLogP2.48
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.48
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
N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5116973
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 4506280
(E)-N-[[(2-methylbenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6301421
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 4506058
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
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954153
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208272
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208024
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208020

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 6132778) is (E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is UBYDNIAOUAKGHB-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-12-5-3-6-13(2)17(12)24-11-16(23)20-21-18(25)19-15(22)9-8-14-7-4-10-26-14/h3-10H,11H2,1-2H3,(H,20,23)(H2,19,21,22,25)/b9-8+.
What are the key properties of (E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 389.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 6132778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).