methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate

C19H24N2O2S2 — CID 19652368

IUPACmethyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
SMILESCCCC(C)NC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H24N2O2S2/c1-5-9-12(2)20-19(24)21-17-16(18(22)23-4)15(13(3)25-17)14-10-7-6-8-11-14/h6-8,10-12H,5,9H2,1-4H3,(H2,20,21,24)
InChIKeyAMTOPAMZKGYQLX-UHFFFAOYSA-N
MW376.55 g/mol
LogP4.99
Rot. Bonds6

About methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate

methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 19652368) has the molecular formula C19H24N2O2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
PubChem CID19652368
Molecular FormulaC19H24N2O2S2
Molecular Weight376.55 g/mol
Exact Mass376.13
IUPAC Namemethyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
SMILESCCCC(C)NC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H24N2O2S2/c1-5-9-12(2)20-19(24)21-17-16(18(22)23-4)15(13(3)25-17)14-10-7-6-8-11-14/h6-8,10-12H,5,9H2,1-4H3,(H2,20,21,24)
InChIKeyAMTOPAMZKGYQLX-UHFFFAOYSA-N
XLogP4.99
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.99
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-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650994
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19651805
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652138
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19649674
methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
CID 19650981
ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 2955766
methyl 2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19654878
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19648865
methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655567
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate (CID 19652368) is methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate is CCCC(C)NC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is AMTOPAMZKGYQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S2/c1-5-9-12(2)20-19(24)21-17-16(18(22)23-4)15(13(3)25-17)14-10-7-6-8-11-14/h6-8,10-12H,5,9H2,1-4H3,(H2,20,21,24).
What are the key properties of methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate?
methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 376.55 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19652368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).