methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate

C17H20N2O2S2 — CID 19649878

IUPACmethyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NC(C)c1ccc(C)cc1
InChIInChI=1S/C17H20N2O2S2/c1-10-5-7-13(8-6-10)12(3)18-17(22)19-15-14(16(20)21-4)9-11(2)23-15/h5-9,12H,1-4H3,(H2,18,19,22)
InChIKeyKKIDSDDLDPCWDL-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.20
Rot. Bonds4

About methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate

methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate (PubChem CID 19649878) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
PubChem CID19649878
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Namemethyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NC(C)c1ccc(C)cc1
InChIInChI=1S/C17H20N2O2S2/c1-10-5-7-13(8-6-10)12(3)18-17(22)19-15-14(16(20)21-4)9-11(2)23-15/h5-9,12H,1-4H3,(H2,18,19,22)
InChIKeyKKIDSDDLDPCWDL-UHFFFAOYSA-N
XLogP4.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.20
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 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19651973
methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 4506209
methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215286
methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19652444
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19649882
methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4513545
methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 40636783
methyl 2-[1-(1,3-benzodioxol-5-yl)ethylcarbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17268138
methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255567
methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255578

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate (CID 19649878) is methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)NC(C)c1ccc(C)cc1.
What is the InChIKey of methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate?
The InChIKey is KKIDSDDLDPCWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-10-5-7-13(8-6-10)12(3)18-17(22)19-15-14(16(20)21-4)9-11(2)23-15/h5-9,12H,1-4H3,(H2,18,19,22).
What are the key properties of methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate?
methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19649878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).