methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H36N2O2S2 — CID 19651336

IUPACmethyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCCCCCCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C22H36N2O2S2/c1-3-4-5-6-7-8-9-10-13-16-23-22(27)24-20-19(21(25)26-2)17-14-11-12-15-18(17)28-20/h3-16H2,1-2H3,(H2,23,24,27)
InChIKeyGTILATMKAAAYHK-UHFFFAOYSA-N
MW424.68 g/mol
LogP6.23
Rot. Bonds12

About methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19651336) has the molecular formula C22H36N2O2S2 and a molecular weight of 424.68 g/mol. Its IUPAC name is methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19651336
Molecular FormulaC22H36N2O2S2
Molecular Weight424.68 g/mol
Exact Mass424.22
IUPAC Namemethyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCCCCCCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C22H36N2O2S2/c1-3-4-5-6-7-8-9-10-13-16-23-22(27)24-20-19(21(25)26-2)17-14-11-12-15-18(17)28-20/h3-16H2,1-2H3,(H2,23,24,27)
InChIKeyGTILATMKAAAYHK-UHFFFAOYSA-N
XLogP6.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.68
LogP ≤ 56.23
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

ethyl 2-(octylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19651075
ethyl 2-(octylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19651069
methyl 2-(3-methoxypropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652128
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606
methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651066
methyl 2-(3-phenylpropylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19650127
methyl 2-(hexanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4954037
ethyl 2-(propylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8655566
methyl 2-[(decanoylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508590
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653
methyl 2-(heptanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3368509
methyl 2-[(hexanoylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508599

Frequently Asked Questions

What is the IUPAC name of methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19651336) is methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCCCCCCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCCC2.
What is the InChIKey of methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GTILATMKAAAYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2S2/c1-3-4-5-6-7-8-9-10-13-16-23-22(27)24-20-19(21(25)26-2)17-14-11-12-15-18(17)28-20/h3-16H2,1-2H3,(H2,23,24,27).
What are the key properties of methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 424.68 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19651336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).