methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate

C13H15N3O3S2 — CID 17284062

IUPACmethyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cc(C)on2)sc(C)c1C
InChIInChI=1S/C13H15N3O3S2/c1-6-5-9(16-19-6)14-13(20)15-11-10(12(17)18-4)7(2)8(3)21-11/h5H,1-4H3,(H2,14,15,16,20)
InChIKeyYXQYJSYIPLZEKL-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.26
Rot. Bonds3

About methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 17284062) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID17284062
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Namemethyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cc(C)on2)sc(C)c1C
InChIInChI=1S/C13H15N3O3S2/c1-6-5-9(16-19-6)14-13(20)15-11-10(12(17)18-4)7(2)8(3)21-11/h5H,1-4H3,(H2,14,15,16,20)
InChIKeyYXQYJSYIPLZEKL-UHFFFAOYSA-N
XLogP3.26
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19687000
methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19687512
methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
CID 5155338
methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19677270
methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 16649201
ethyl 2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19686994
methyl 4,5-dimethyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 43981345
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5158593
methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19675197
methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19678693
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 113220579
methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate
CID 4155191

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate (CID 17284062) is methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2cc(C)on2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is YXQYJSYIPLZEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-6-5-9(16-19-6)14-13(20)15-11-10(12(17)18-4)7(2)8(3)21-11/h5H,1-4H3,(H2,14,15,16,20).
What are the key properties of methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 325.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 17284062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).