methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate

C14H20N2O2S2 — CID 19650420

IUPACmethyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)NC2CCCC2)s1
InChIInChI=1S/C14H20N2O2S2/c1-3-10-8-11(13(17)18-2)12(20-10)16-14(19)15-9-6-4-5-7-9/h8-9H,3-7H2,1-2H3,(H2,15,16,19)
InChIKeyVQEYNLMYCNSGAL-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.33
Rot. Bonds4

About methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate

methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate (PubChem CID 19650420) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
PubChem CID19650420
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Namemethyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)NC2CCCC2)s1
InChIInChI=1S/C14H20N2O2S2/c1-3-10-8-11(13(17)18-2)12(20-10)16-14(19)15-9-6-4-5-7-9/h8-9H,3-7H2,1-2H3,(H2,15,16,19)
InChIKeyVQEYNLMYCNSGAL-UHFFFAOYSA-N
XLogP3.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.33
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-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
CID 19650563
ethyl 2-(cyclobutylcarbamoylamino)-5-ethylthiophene-3-carboxylate
CID 116658706
methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19650488
methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
CID 19652105
methyl 2-(2,3-dihydro-1H-inden-5-ylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19648917
methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 3296701
methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686050
2-(cyclopropylcarbamoylamino)-5-ethylthiophene-3-carboxylic acid
CID 55249146
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672
methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655555
methyl 5-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19680487
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 1298031

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate (CID 19650420) is methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)NC2CCCC2)s1.
What is the InChIKey of methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate?
The InChIKey is VQEYNLMYCNSGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-3-10-8-11(13(17)18-2)12(20-10)16-14(19)15-9-6-4-5-7-9/h8-9H,3-7H2,1-2H3,(H2,15,16,19).
What are the key properties of methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate?
methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate has a molecular weight of 312.46 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 19650420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).