2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide

C18H21N3O3S2 — CID 4659091

IUPAC2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2sc(C)c(C)c2C(N)=O)cc1
InChIInChI=1S/C18H21N3O3S2/c1-4-12-5-7-13(8-6-12)24-9-14(22)20-18(25)21-17-15(16(19)23)10(2)11(3)26-17/h5-8H,4,9H2,1-3H3,(H2,19,23)(H2,20,21,22,25)
InChIKeyBWOYKHNWHLQWTA-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.92
Rot. Bonds6

About 2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide

2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 4659091) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID4659091
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2sc(C)c(C)c2C(N)=O)cc1
InChIInChI=1S/C18H21N3O3S2/c1-4-12-5-7-13(8-6-12)24-9-14(22)20-18(25)21-17-15(16(19)23)10(2)11(3)26-17/h5-8H,4,9H2,1-3H3,(H2,19,23)(H2,20,21,22,25)
InChIKeyBWOYKHNWHLQWTA-UHFFFAOYSA-N
XLogP2.92
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4629422
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692626
2-[[2-(4-methoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 833532
2-[(4-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4936611
4,5-dimethyl-2-[[2-(4-phenylphenoxy)acetyl]amino]thiophene-3-carboxamide
CID 1015549
5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4630980
5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 3356545
2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4957072
ethyl 4-carbamoyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 7521258
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8719684
2-[[2-(6-bromonaphthalen-2-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 56501423
5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 4636123

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide (CID 4659091) is 2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide is CCc1ccc(OCC(=O)NC(=S)Nc2sc(C)c(C)c2C(N)=O)cc1.
What is the InChIKey of 2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is BWOYKHNWHLQWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-4-12-5-7-13(8-6-12)24-9-14(22)20-18(25)21-17-15(16(19)23)10(2)11(3)26-17/h5-8H,4,9H2,1-3H3,(H2,19,23)(H2,20,21,22,25).
What are the key properties of 2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 4659091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).