methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate

C16H26N2O2S2 — CID 19650981

IUPACmethyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCCC(C)NC(=S)Nc1sc(C)c(C)c1C(=O)OC
InChIInChI=1S/C16H26N2O2S2/c1-6-7-8-9-10(2)17-16(21)18-14-13(15(19)20-5)11(3)12(4)22-14/h10H,6-9H2,1-5H3,(H2,17,18,21)
InChIKeyMLQBLOWHEGXYSV-UHFFFAOYSA-N
MW342.53 g/mol
LogP4.41
Rot. Bonds7

About methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate

methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19650981) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID19650981
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC Namemethyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCCC(C)NC(=S)Nc1sc(C)c(C)c1C(=O)OC
InChIInChI=1S/C16H26N2O2S2/c1-6-7-8-9-10(2)17-16(21)18-14-13(15(19)20-5)11(3)12(4)22-14/h10H,6-9H2,1-5H3,(H2,17,18,21)
InChIKeyMLQBLOWHEGXYSV-UHFFFAOYSA-N
XLogP4.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650994
diethyl 3-methyl-5-(6-methylheptan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652464
methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652368
methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19675197
dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19651259
methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19650990
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pentylcarbamothioylamino)thiophene-3-carboxylate
CID 19650752
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122078614
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651349
methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19652444
methyl 2-[(2-bromo-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 43167906

Frequently Asked Questions

What is the IUPAC name of methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate (CID 19650981) is methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate is CCCCCC(C)NC(=S)Nc1sc(C)c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is MLQBLOWHEGXYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S2/c1-6-7-8-9-10(2)17-16(21)18-14-13(15(19)20-5)11(3)12(4)22-14/h10H,6-9H2,1-5H3,(H2,17,18,21).
What are the key properties of methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate?
methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 342.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19650981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).