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

C16H17FN2O2S2 — CID 8728440

IUPACethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(F)cc2)sc(C)c1C
InChIInChI=1S/C16H17FN2O2S2/c1-4-21-15(20)13-9(2)10(3)23-14(13)19-16(22)18-12-7-5-11(17)6-8-12/h5-8H,4H2,1-3H3,(H2,18,19,22)
InChIKeyLNAXUHZNIQSHRL-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.49
Rot. Bonds4

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

ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 8728440) has the molecular formula C16H17FN2O2S2 and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID8728440
Molecular FormulaC16H17FN2O2S2
Molecular Weight352.46 g/mol
Exact Mass352.07
IUPAC Nameethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(F)cc2)sc(C)c1C
InChIInChI=1S/C16H17FN2O2S2/c1-4-21-15(20)13-9(2)10(3)23-14(13)19-16(22)18-12-7-5-11(17)6-8-12/h5-8H,4H2,1-3H3,(H2,18,19,22)
InChIKeyLNAXUHZNIQSHRL-UHFFFAOYSA-N
XLogP4.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4-fluorophenyl)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

2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 681202
ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 7943805
ethyl 4,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 7939432
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7546117
ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 8659208
ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 42900279
ethyl 2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylthiophene-3-carboxylate
CID 1247869
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957
ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902176
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680351
ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (CID 8728440) is ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(F)cc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is LNAXUHZNIQSHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S2/c1-4-21-15(20)13-9(2)10(3)23-14(13)19-16(22)18-12-7-5-11(17)6-8-12/h5-8H,4H2,1-3H3,(H2,18,19,22).
What are the key properties of ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8728440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).