ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C16H22N2O2S2 — CID 23761106

IUPACethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC=C(C)CNC(=S)Nc1c(C(=O)OCC)sc2c1CCCC2
InChIInChI=1S/C16H22N2O2S2/c1-4-20-15(19)14-13(18-16(21)17-9-10(2)3)11-7-5-6-8-12(11)22-14/h2,4-9H2,1,3H3,(H2,17,18,21)
InChIKeyJXUFGYCPHDSPQR-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.67
Rot. Bonds5

About ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 23761106) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID23761106
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Nameethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC=C(C)CNC(=S)Nc1c(C(=O)OCC)sc2c1CCCC2
InChIInChI=1S/C16H22N2O2S2/c1-4-20-15(19)14-13(18-16(21)17-9-10(2)3)11-7-5-6-8-12(11)22-14/h2,4-9H2,1,3H3,(H2,17,18,21)
InChIKeyJXUFGYCPHDSPQR-UHFFFAOYSA-N
XLogP3.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 71120816
ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate
CID 8626436
ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15569155
ethyl 2-(propylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8655566
ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 1015754
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
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
ethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3076843
ethyl 2-(thiophen-2-ylmethylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19653590

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 23761106) is ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is C=C(C)CNC(=S)Nc1c(C(=O)OCC)sc2c1CCCC2.
What is the InChIKey of ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is JXUFGYCPHDSPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-4-20-15(19)14-13(18-16(21)17-9-10(2)3)11-7-5-6-8-12(11)22-14/h2,4-9H2,1,3H3,(H2,17,18,21).
What are the key properties of ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 338.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23761106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).