ethyl 4-(cyclopentylcarbamothioylamino)butanoate

C12H22N2O2S — CID 116508955

IUPACethyl 4-(cyclopentylcarbamothioylamino)butanoate
SMILESCCOC(=O)CCCNC(=S)NC1CCCC1
InChIInChI=1S/C12H22N2O2S/c1-2-16-11(15)8-5-9-13-12(17)14-10-6-3-4-7-10/h10H,2-9H2,1H3,(H2,13,14,17)
InChIKeyLVDUASNZIPACCJ-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.74
Rot. Bonds6

About ethyl 4-(cyclopentylcarbamothioylamino)butanoate

ethyl 4-(cyclopentylcarbamothioylamino)butanoate (PubChem CID 116508955) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is ethyl 4-(cyclopentylcarbamothioylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(cyclopentylcarbamothioylamino)butanoate
PubChem CID116508955
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Nameethyl 4-(cyclopentylcarbamothioylamino)butanoate
SMILESCCOC(=O)CCCNC(=S)NC1CCCC1
InChIInChI=1S/C12H22N2O2S/c1-2-16-11(15)8-5-9-13-12(17)14-10-6-3-4-7-10/h10H,2-9H2,1H3,(H2,13,14,17)
InChIKeyLVDUASNZIPACCJ-UHFFFAOYSA-N
XLogP1.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(cyclopentylcarbamothioyl)piperidine-4-carboxylate
CID 892640
4-(1-Cyclopentyl-thioureido)-butyric acid methyl ester
CID 86079823
Ethyl 3-(methylcarbamothioylamino)butanoate
CID 3611993
Ethyl 4-(cyclohexylcarbamothioylamino)butanoate
CID 3718790
Ethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate
CID 113218314
Ethyl 4-(3-methoxypropylcarbamothioylamino)butanoate
CID 113218315
Ethyl 4-(cyclopentylcarbamoylamino)butanoate
CID 113219952
Ethyl 4-(methylcarbamothioylamino)butanoate
CID 115570143
Ethyl 4-(butylcarbamothioylamino)butanoate
CID 115570144
Ethyl 4-(ethylcarbamothioylamino)butanoate
CID 115570145
Ethyl 4-(2-methoxyethylcarbamothioylamino)butanoate
CID 115570146
Ethyl 4-(propan-2-ylcarbamothioylamino)butanoate
CID 115570147

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclopentylcarbamothioylamino)butanoate?
The IUPAC name of ethyl 4-(cyclopentylcarbamothioylamino)butanoate (CID 116508955) is ethyl 4-(cyclopentylcarbamothioylamino)butanoate.
What is the SMILES notation for ethyl 4-(cyclopentylcarbamothioylamino)butanoate?
The canonical SMILES for ethyl 4-(cyclopentylcarbamothioylamino)butanoate is CCOC(=O)CCCNC(=S)NC1CCCC1.
What is the InChIKey of ethyl 4-(cyclopentylcarbamothioylamino)butanoate?
The InChIKey is LVDUASNZIPACCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-2-16-11(15)8-5-9-13-12(17)14-10-6-3-4-7-10/h10H,2-9H2,1H3,(H2,13,14,17).
What are the key properties of ethyl 4-(cyclopentylcarbamothioylamino)butanoate?
ethyl 4-(cyclopentylcarbamothioylamino)butanoate has a molecular weight of 258.39 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclopentylcarbamothioylamino)butanoate is sourced from PubChem (CID 116508955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).