ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

C17H18F2N2O3S2 — CID 7943805

IUPACethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OC(F)F)cc2)sc(C)c1C
InChIInChI=1S/C17H18F2N2O3S2/c1-4-23-15(22)13-9(2)10(3)26-14(13)21-17(25)20-11-5-7-12(8-6-11)24-16(18)19/h5-8,16H,4H2,1-3H3,(H2,20,21,25)
InChIKeyVFPNUPDMPSKQHO-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.95
Rot. Bonds6

About ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7943805) has the molecular formula C17H18F2N2O3S2 and a molecular weight of 400.47 g/mol. Its IUPAC name is ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7943805
Molecular FormulaC17H18F2N2O3S2
Molecular Weight400.47 g/mol
Exact Mass400.07
IUPAC Nameethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OC(F)F)cc2)sc(C)c1C
InChIInChI=1S/C17H18F2N2O3S2/c1-4-23-15(22)13-9(2)10(3)26-14(13)21-17(25)20-11-5-7-12(8-6-11)24-16(18)19/h5-8,16H,4H2,1-3H3,(H2,20,21,25)
InChIKeyVFPNUPDMPSKQHO-UHFFFAOYSA-N
XLogP4.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate 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

ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 8728440
ethyl 4,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 7939432
ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 8659208
ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680351
2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 681202
ethyl 2-[[2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4008602
ethyl 2-[2-(4-methoxyphenoxy)butanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 17034262
ethyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 2677138
ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate
CID 7905625
ethyl 2-[[4-(1-hydrazinyl-1-oxopropan-2-yl)oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5107555
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957
ethyl 4,5-dimethyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 896051

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (CID 7943805) is ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(OC(F)F)cc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is VFPNUPDMPSKQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3S2/c1-4-23-15(22)13-9(2)10(3)26-14(13)21-17(25)20-11-5-7-12(8-6-11)24-16(18)19/h5-8,16H,4H2,1-3H3,(H2,20,21,25).
What are the key properties of ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 400.47 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7943805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).