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

C16H24N2O2S2 — CID 5207529

IUPACethyl 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(Cc1cccs1)C1CCCCC1
InChIInChI=1S/C16H24N2O2S2/c1-2-20-15(19)11-17-16(21)18(12-14-9-6-10-22-14)13-7-4-3-5-8-13/h6,9-10,13H,2-5,7-8,11-12H2,1H3,(H,17,21)
InChIKeyGWMVOJKOCSNOJL-UHFFFAOYSA-N
MW340.51 g/mol
LogP3.32
Rot. Bonds6

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

ethyl 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate (PubChem CID 5207529) has the molecular formula C16H24N2O2S2 and a molecular weight of 340.51 g/mol. Its IUPAC name is ethyl 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate
PubChem CID5207529
Molecular FormulaC16H24N2O2S2
Molecular Weight340.51 g/mol
Exact Mass340.13
IUPAC Nameethyl 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(Cc1cccs1)C1CCCCC1
InChIInChI=1S/C16H24N2O2S2/c1-2-20-15(19)11-17-16(21)18(12-14-9-6-10-22-14)13-7-4-3-5-8-13/h6,9-10,13H,2-5,7-8,11-12H2,1H3,(H,17,21)
InChIKeyGWMVOJKOCSNOJL-UHFFFAOYSA-N
XLogP3.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.32
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-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate?
The IUPAC name of ethyl 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate (CID 5207529) is ethyl 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate?
The canonical SMILES for ethyl 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate is CCOC(=O)CNC(=S)N(Cc1cccs1)C1CCCCC1.
What is the InChIKey of ethyl 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate?
The InChIKey is GWMVOJKOCSNOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S2/c1-2-20-15(19)11-17-16(21)18(12-14-9-6-10-22-14)13-7-4-3-5-8-13/h6,9-10,13H,2-5,7-8,11-12H2,1H3,(H,17,21).
What are the key properties of ethyl 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate?
ethyl 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate has a molecular weight of 340.51 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate is sourced from PubChem (CID 5207529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).