ethyl N-pentanethioylcarbamate

C8H15NO2S — CID 12517286

IUPACethyl N-pentanethioylcarbamate
SMILESCCCCC(=S)NC(=O)OCC
InChIInChI=1S/C8H15NO2S/c1-3-5-6-7(12)9-8(10)11-4-2/h3-6H2,1-2H3,(H,9,10,12)
InChIKeyYYEKHNBJKUBVCH-UHFFFAOYSA-N
MW189.28 g/mol
LogP2.25
Rot. Bonds4

About ethyl N-pentanethioylcarbamate

ethyl N-pentanethioylcarbamate (PubChem CID 12517286) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is ethyl N-pentanethioylcarbamate.

Molecular Properties

Compound Nameethyl N-pentanethioylcarbamate
PubChem CID12517286
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Nameethyl N-pentanethioylcarbamate
SMILESCCCCC(=S)NC(=O)OCC
InChIInChI=1S/C8H15NO2S/c1-3-5-6-7(12)9-8(10)11-4-2/h3-6H2,1-2H3,(H,9,10,12)
InChIKeyYYEKHNBJKUBVCH-UHFFFAOYSA-N
XLogP2.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 52.25
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

ethyl N-(methylcarbamothioyl)carbamate
CID 45032345
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
ethyl N-propylcarbamate
CID 12199
N-ethoxycarbonylcarbamothioate
CID 19787554
butoxycarbonylcarbamic acid
CID 22136826
ethyl 3-oxoheptanoate
CID 559036
ethyl 2-(pentanoylamino)acetate
CID 4279931
ethyl N-[2-(butylcarbamoylamino)ethyl]carbamate
CID 108888216
ethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate
CID 117062162
ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate
CID 87374449
(ethoxycarbonylamino) pentadecanoate
CID 175508172

Frequently Asked Questions

What is the IUPAC name of ethyl N-pentanethioylcarbamate?
The IUPAC name of ethyl N-pentanethioylcarbamate (CID 12517286) is ethyl N-pentanethioylcarbamate.
What is the SMILES notation for ethyl N-pentanethioylcarbamate?
The canonical SMILES for ethyl N-pentanethioylcarbamate is CCCCC(=S)NC(=O)OCC.
What is the InChIKey of ethyl N-pentanethioylcarbamate?
The InChIKey is YYEKHNBJKUBVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-3-5-6-7(12)9-8(10)11-4-2/h3-6H2,1-2H3,(H,9,10,12).
What are the key properties of ethyl N-pentanethioylcarbamate?
ethyl N-pentanethioylcarbamate has a molecular weight of 189.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-pentanethioylcarbamate is sourced from PubChem (CID 12517286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).