ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate

C13H21N3O3S — CID 80592308

IUPACethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2(C(N)=S)CC2)CC1
InChIInChI=1S/C13H21N3O3S/c1-2-19-12(18)16-7-3-9(4-8-16)15-11(17)13(5-6-13)10(14)20/h9H,2-8H2,1H3,(H2,14,20)(H,15,17)
InChIKeyVTFCLCPFWMSOBG-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.79
Rot. Bonds4

About ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate

ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate (PubChem CID 80592308) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate
PubChem CID80592308
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Nameethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2(C(N)=S)CC2)CC1
InChIInChI=1S/C13H21N3O3S/c1-2-19-12(18)16-7-3-9(4-8-16)15-11(17)13(5-6-13)10(14)20/h9H,2-8H2,1H3,(H2,14,20)(H,15,17)
InChIKeyVTFCLCPFWMSOBG-UHFFFAOYSA-N
XLogP0.79
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.79
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

ethyl 4-[[1-(4-ethylpiperazine-1-carbonyl)cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 108974118
ethyl 4-[1-(cyclopentylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108971804
ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate
CID 113218404
ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 108975803
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
ethyl 4-[[1-(2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 108978650
ethyl 4-(ethylcarbamoylamino)piperidine-1-carboxylate
CID 47103610
ethyl 4-[[(3Z)-3-amino-3-hydroxyiminopropanoyl]amino]piperidine-1-carboxylate
CID 43333243
ethyl 4-(3,3-dimethylbutanoylamino)piperidine-1-carboxylate
CID 110756025
ethyl 4-[[(2S)-2-aminobutanoyl]amino]piperidine-1-carboxylate
CID 79025288
ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate
CID 103693309
ethyl 4-(piperidine-1-carbonylamino)piperidine-1-carboxylate
CID 108987901

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate (CID 80592308) is ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2(C(N)=S)CC2)CC1.
What is the InChIKey of ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate?
The InChIKey is VTFCLCPFWMSOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-2-19-12(18)16-7-3-9(4-8-16)15-11(17)13(5-6-13)10(14)20/h9H,2-8H2,1H3,(H2,14,20)(H,15,17).
What are the key properties of ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate?
ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 80592308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).