ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate

C25H36N2O2S2 — CID 19653352

IUPACethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCCCCN(CCCCC)C(=S)Nc1sc(Cc2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C25H36N2O2S2/c1-4-7-12-16-27(17-13-8-5-2)25(30)26-23-22(24(28)29-6-3)19-21(31-23)18-20-14-10-9-11-15-20/h9-11,14-15,19H,4-8,12-13,16-18H2,1-3H3,(H,26,30)
InChIKeyVQUKMUYNYVIZIO-UHFFFAOYSA-N
MW460.71 g/mol
LogP6.89
Rot. Bonds13

About ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate

ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19653352) has the molecular formula C25H36N2O2S2 and a molecular weight of 460.71 g/mol. Its IUPAC name is ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19653352
Molecular FormulaC25H36N2O2S2
Molecular Weight460.71 g/mol
Exact Mass460.22
IUPAC Nameethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCCCCN(CCCCC)C(=S)Nc1sc(Cc2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C25H36N2O2S2/c1-4-7-12-16-27(17-13-8-5-2)25(30)26-23-22(24(28)29-6-3)19-21(31-23)18-20-14-10-9-11-15-20/h9-11,14-15,19H,4-8,12-13,16-18H2,1-3H3,(H,26,30)
InChIKeyVQUKMUYNYVIZIO-UHFFFAOYSA-N
XLogP6.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 56.89
H-Bond Donors ≤ 51
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 5-benzyl-2-[bis(2-methylpropyl)carbamothioylamino]thiophene-3-carboxylate
CID 19653269
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 46094830
ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
CID 19678512
ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19676417
ethyl 5-benzyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 46094993
ethyl 5-benzyl-2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2207231
ethyl 5-benzyl-2-[(5-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686125
ethyl 5-benzyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525286
ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate
CID 46094725
ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525290

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate (CID 19653352) is ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate is CCCCCN(CCCCC)C(=S)Nc1sc(Cc2ccccc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is VQUKMUYNYVIZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2S2/c1-4-7-12-16-27(17-13-8-5-2)25(30)26-23-22(24(28)29-6-3)19-21(31-23)18-20-14-10-9-11-15-20/h9-11,14-15,19H,4-8,12-13,16-18H2,1-3H3,(H,26,30).
What are the key properties of ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 460.71 g/mol, XLogP of 6.89, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19653352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).