cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate

C18H23N3O4S2 — CID 4946188

IUPACcyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1)OC1CCCCC1
InChIInChI=1S/C18H23N3O4S2/c22-15(25-12-5-2-1-3-6-12)11-13-16(23)19-8-9-21(13)18(26)20-17(24)14-7-4-10-27-14/h4,7,10,12-13H,1-3,5-6,8-9,11H2,(H,19,23)(H,20,24,26)
InChIKeyKFLUXBQKIBUWNO-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.83
Rot. Bonds4

About cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate

cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate (PubChem CID 4946188) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
PubChem CID4946188
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Namecyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1)OC1CCCCC1
InChIInChI=1S/C18H23N3O4S2/c22-15(25-12-5-2-1-3-6-12)11-13-16(23)19-8-9-21(13)18(26)20-17(24)14-7-4-10-27-14/h4,7,10,12-13H,1-3,5-6,8-9,11H2,(H,19,23)(H,20,24,26)
InChIKeyKFLUXBQKIBUWNO-UHFFFAOYSA-N
XLogP1.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 2983718
cyclohexyl 2-[1-[(2-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950450
decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 17094105
pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 17073557
cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4946235
cyclohexyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4934173
cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4935904
cyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 6235027
cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293218
cyclohexyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293213
ethyl 2-[3-oxo-1-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4544194
benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate
CID 6233073

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The IUPAC name of cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate (CID 4946188) is cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The canonical SMILES for cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate is O=C(CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The InChIKey is KFLUXBQKIBUWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c22-15(25-12-5-2-1-3-6-12)11-13-16(23)19-8-9-21(13)18(26)20-17(24)14-7-4-10-27-14/h4,7,10,12-13H,1-3,5-6,8-9,11H2,(H,19,23)(H,20,24,26).
What are the key properties of cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate has a molecular weight of 409.53 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate is sourced from PubChem (CID 4946188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).