ethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate

C15H22N2O2S2 — CID 3291314

IUPACethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(Cc1cccs1)C1CCCC1
InChIInChI=1S/C15H22N2O2S2/c1-2-19-14(18)10-16-15(20)17(12-6-3-4-7-12)11-13-8-5-9-21-13/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,16,20)
InChIKeyAFPZQBPLIZXJHA-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.93
Rot. Bonds6

About ethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate

ethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate (PubChem CID 3291314) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is ethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate
PubChem CID3291314
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Nameethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(Cc1cccs1)C1CCCC1
InChIInChI=1S/C15H22N2O2S2/c1-2-19-14(18)10-16-15(20)17(12-6-3-4-7-12)11-13-8-5-9-21-13/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,16,20)
InChIKeyAFPZQBPLIZXJHA-UHFFFAOYSA-N
XLogP2.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate?
The IUPAC name of ethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate (CID 3291314) is ethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate?
The canonical SMILES for ethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate is CCOC(=O)CNC(=S)N(Cc1cccs1)C1CCCC1.
What is the InChIKey of ethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate?
The InChIKey is AFPZQBPLIZXJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-2-19-14(18)10-16-15(20)17(12-6-3-4-7-12)11-13-8-5-9-21-13/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,16,20).
What are the key properties of ethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate?
ethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate has a molecular weight of 326.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate is sourced from PubChem (CID 3291314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).