methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate

C22H30N2O2S2 — CID 19651805

IUPACmethyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCCCC(CC)CNC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H30N2O2S2/c1-5-7-11-16(6-2)14-23-22(27)24-20-19(21(25)26-4)18(15(3)28-20)17-12-9-8-10-13-17/h8-10,12-13,16H,5-7,11,14H2,1-4H3,(H2,23,24,27)
InChIKeyUIZBQAVEXSABMP-UHFFFAOYSA-N
MW418.63 g/mol
LogP6.01
Rot. Bonds9

About methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19651805) has the molecular formula C22H30N2O2S2 and a molecular weight of 418.63 g/mol. Its IUPAC name is methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19651805
Molecular FormulaC22H30N2O2S2
Molecular Weight418.63 g/mol
Exact Mass418.17
IUPAC Namemethyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCCCC(CC)CNC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H30N2O2S2/c1-5-7-11-16(6-2)14-23-22(27)24-20-19(21(25)26-4)18(15(3)28-20)17-12-9-8-10-13-17/h8-10,12-13,16H,5-7,11,14H2,1-4H3,(H2,23,24,27)
InChIKeyUIZBQAVEXSABMP-UHFFFAOYSA-N
XLogP6.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 56.01
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-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650994
methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652368
methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19651799
methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652138
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19649674
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652032
ethyl 5-methyl-4-phenyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19686569
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate (CID 19651805) is methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate is CCCCC(CC)CNC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is UIZBQAVEXSABMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S2/c1-5-7-11-16(6-2)14-23-22(27)24-20-19(21(25)26-4)18(15(3)28-20)17-12-9-8-10-13-17/h8-10,12-13,16H,5-7,11,14H2,1-4H3,(H2,23,24,27).
What are the key properties of methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 418.63 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19651805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).