ethyl 1-carbamothioylcyclopropane-1-carboxylate

C7H11NO2S — CID 155971303

IUPACethyl 1-carbamothioylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(N)=S)CC1
InChIInChI=1S/C7H11NO2S/c1-2-10-6(9)7(3-4-7)5(8)11/h2-4H2,1H3,(H2,8,11)
InChIKeyXVXBZAASOPKZTD-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.62
Rot. Bonds3

About ethyl 1-carbamothioylcyclopropane-1-carboxylate

ethyl 1-carbamothioylcyclopropane-1-carboxylate (PubChem CID 155971303) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is ethyl 1-carbamothioylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-carbamothioylcyclopropane-1-carboxylate
PubChem CID155971303
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Nameethyl 1-carbamothioylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(N)=S)CC1
InChIInChI=1S/C7H11NO2S/c1-2-10-6(9)7(3-4-7)5(8)11/h2-4H2,1H3,(H2,8,11)
InChIKeyXVXBZAASOPKZTD-UHFFFAOYSA-N
XLogP0.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O'-(2-aminoethyl) 1-O-ethyl cyclopropane-1,1-dicarboxylate
CID 151131649
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
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ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
diethyl 1-methylpiperidine-4,4-dicarboxylate
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ethyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate
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ethyl 1-carbonochloridoylcyclohexane-1-carboxylate
CID 23208979
ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate
CID 80589048
ethyl 4-acetylpiperidine-4-carboxylate
CID 79001872
ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate
CID 80592308
4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid
CID 69141030
1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-methylcyclopropane-1-carboxamide
CID 80589184
ethyl 4-acetyl-1-ethylpiperidine-4-carboxylate
CID 141202232

Frequently Asked Questions

What is the IUPAC name of ethyl 1-carbamothioylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-carbamothioylcyclopropane-1-carboxylate (CID 155971303) is ethyl 1-carbamothioylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-carbamothioylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-carbamothioylcyclopropane-1-carboxylate is CCOC(=O)C1(C(N)=S)CC1.
What is the InChIKey of ethyl 1-carbamothioylcyclopropane-1-carboxylate?
The InChIKey is XVXBZAASOPKZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-2-10-6(9)7(3-4-7)5(8)11/h2-4H2,1H3,(H2,8,11).
What are the key properties of ethyl 1-carbamothioylcyclopropane-1-carboxylate?
ethyl 1-carbamothioylcyclopropane-1-carboxylate has a molecular weight of 173.24 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-carbamothioylcyclopropane-1-carboxylate is sourced from PubChem (CID 155971303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).