methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate

C16H26N2O2S2 — CID 19652444

IUPACmethyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NC(C)CCCC(C)C
InChIInChI=1S/C16H26N2O2S2/c1-10(2)7-6-8-11(3)17-16(21)18-14-13(15(19)20-5)9-12(4)22-14/h9-11H,6-8H2,1-5H3,(H2,17,18,21)
InChIKeyKOZKYVPUGWJWMS-UHFFFAOYSA-N
MW342.53 g/mol
LogP4.34
Rot. Bonds7

About methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate

methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19652444) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19652444
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC Namemethyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NC(C)CCCC(C)C
InChIInChI=1S/C16H26N2O2S2/c1-10(2)7-6-8-11(3)17-16(21)18-14-13(15(19)20-5)9-12(4)22-14/h9-11H,6-8H2,1-5H3,(H2,17,18,21)
InChIKeyKOZKYVPUGWJWMS-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
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 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649878
methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19651973
methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19650990
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 4506209
diethyl 3-methyl-5-(6-methylheptan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652464
methyl 5-methyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 4507962
methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650194
methyl 2-(dipropylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19653039
methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255567
methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255578
methyl 2-[(2-bromophenyl)methylcarbamothioylamino]-5-methylthiophene-3-carboxylate
CID 1247115

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate (CID 19652444) is methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)NC(C)CCCC(C)C.
What is the InChIKey of methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is KOZKYVPUGWJWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S2/c1-10(2)7-6-8-11(3)17-16(21)18-14-13(15(19)20-5)9-12(4)22-14/h9-11H,6-8H2,1-5H3,(H2,17,18,21).
What are the key properties of methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 342.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19652444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).