methyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate

C13H10F2N2O2S2 — CID 970257

IUPACmethyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C13H10F2N2O2S2/c1-19-12(18)11-10(4-5-21-11)17-13(20)16-9-3-2-7(14)6-8(9)15/h2-6H,1H3,(H2,16,17,20)
InChIKeyHPWNBVGLVLBXET-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.62
Rot. Bonds3

About methyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate

methyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate (PubChem CID 970257) has the molecular formula C13H10F2N2O2S2 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate
PubChem CID970257
Molecular FormulaC13H10F2N2O2S2
Molecular Weight328.37 g/mol
Exact Mass328.02
IUPAC Namemethyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C13H10F2N2O2S2/c1-19-12(18)11-10(4-5-21-11)17-13(20)16-9-3-2-7(14)6-8(9)15/h2-6H,1H3,(H2,16,17,20)
InChIKeyHPWNBVGLVLBXET-UHFFFAOYSA-N
XLogP3.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-{[cyclohexyl(methyl)carbamothioyl]amino}thiophene-2-carboxylate
CID 4610977
Methyl 5-tert-butyl-3-(3-phenylureido)thiophene-2-carboxylate
CID 4163701
4,5-Dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester
CID 809896
Methyl 3-[(cyclohexylcarbamoyl)amino]thiophene-2-carboxylate
CID 896453
Methyl 3-{[(3-nitrophenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 2211094
Methyl 3-((((4-methoxyphenyl)amino)thioxomethyl)amino)thiophene-2-carboxylate
CID 3659340
Methyl 3-{[(4-fluoroanilino)carbonyl]amino}-2-thiophenecarboxylate
CID 11837143
Methyl 3-{[(4-methylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818738
Methyl 3-{[(3,5-dimethylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24819112
Methyl 3-({[4-(2-fluorophenyl)piperazin-1-yl]carbonothioyl}amino)thiophene-2-carboxylate
CID 3389621
Methyl 3-[(anilinocarbonothioyl)amino]thiophene-2-carboxylate
CID 6621269
Methyl 3-[(piperidin-1-ylcarbonothioyl)amino]thiophene-2-carboxylate
CID 9551121

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate (CID 970257) is methyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of methyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate?
The InChIKey is HPWNBVGLVLBXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2S2/c1-19-12(18)11-10(4-5-21-11)17-13(20)16-9-3-2-7(14)6-8(9)15/h2-6H,1H3,(H2,16,17,20).
What are the key properties of methyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate?
methyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-difluorophenyl)carbamothioylamino]thiophene-2-carboxylate is sourced from PubChem (CID 970257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).