ethyl 3-(carbamothioylamino)pentanoate

C8H16N2O2S — CID 142892451

IUPACethyl 3-(carbamothioylamino)pentanoate
SMILESCCOC(=O)CC(CC)NC(N)=S
InChIInChI=1S/C8H16N2O2S/c1-3-6(10-8(9)13)5-7(11)12-4-2/h6H,3-5H2,1-2H3,(H3,9,10,13)
InChIKeyJXLCHUWXRBPCCZ-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.55
Rot. Bonds5

About ethyl 3-(carbamothioylamino)pentanoate

ethyl 3-(carbamothioylamino)pentanoate (PubChem CID 142892451) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethyl 3-(carbamothioylamino)pentanoate.

Molecular Properties

Compound Nameethyl 3-(carbamothioylamino)pentanoate
PubChem CID142892451
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Nameethyl 3-(carbamothioylamino)pentanoate
SMILESCCOC(=O)CC(CC)NC(N)=S
InChIInChI=1S/C8H16N2O2S/c1-3-6(10-8(9)13)5-7(11)12-4-2/h6H,3-5H2,1-2H3,(H3,9,10,13)
InChIKeyJXLCHUWXRBPCCZ-UHFFFAOYSA-N
XLogP0.55
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-(butanoylamino)pentanoate
CID 102302420
ethyl 2-(carbamothioylamino)propanoate
CID 61498979
methyl (3R)-3-acetamidopentanoate
CID 11446607
ethyl (3S)-3-anilinopentanoate
CID 101375253
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
ethyl 4-acetamidohexanoate
CID 173385826
1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea
CID 62651279
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methoxy-2-methylpropanamide
CID 103020409
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602720
diethyl (2S)-2-chlorobutanedioate
CID 45116938

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(carbamothioylamino)pentanoate?
The IUPAC name of ethyl 3-(carbamothioylamino)pentanoate (CID 142892451) is ethyl 3-(carbamothioylamino)pentanoate.
What is the SMILES notation for ethyl 3-(carbamothioylamino)pentanoate?
The canonical SMILES for ethyl 3-(carbamothioylamino)pentanoate is CCOC(=O)CC(CC)NC(N)=S.
What is the InChIKey of ethyl 3-(carbamothioylamino)pentanoate?
The InChIKey is JXLCHUWXRBPCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-3-6(10-8(9)13)5-7(11)12-4-2/h6H,3-5H2,1-2H3,(H3,9,10,13).
What are the key properties of ethyl 3-(carbamothioylamino)pentanoate?
ethyl 3-(carbamothioylamino)pentanoate has a molecular weight of 204.29 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(carbamothioylamino)pentanoate is sourced from PubChem (CID 142892451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).