ethyl(methoxy)carbamothioic S-acid

C4H9NO2S — CID 148919779

IUPACethyl(methoxy)carbamothioic S-acid
SMILESCCN(OC)C(=O)S
InChIInChI=1S/C4H9NO2S/c1-3-5(7-2)4(6)8/h3H2,1-2H3,(H,6,8)
InChIKeyZAMKIYLEMBMIOM-UHFFFAOYSA-N
MW135.19 g/mol
LogP0.92
Rot. Bonds2

About ethyl(methoxy)carbamothioic S-acid

ethyl(methoxy)carbamothioic S-acid (PubChem CID 148919779) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is ethyl(methoxy)carbamothioic S-acid.

Molecular Properties

Compound Nameethyl(methoxy)carbamothioic S-acid
PubChem CID148919779
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Nameethyl(methoxy)carbamothioic S-acid
SMILESCCN(OC)C(=O)S
InChIInChI=1S/C4H9NO2S/c1-3-5(7-2)4(6)8/h3H2,1-2H3,(H,6,8)
InChIKeyZAMKIYLEMBMIOM-UHFFFAOYSA-N
XLogP0.92
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl(methoxy)carbamic acid
CID 20532492
methyl N-ethyl-N-methoxycarbamate
CID 142794399
amino N-ethyl-N-methoxycarbamate
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ethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid
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CID 172733213
CID 172733213
copper;diethylcarbamothioic S-acid
CID 175552190
bis(diethylcarbamothioic S-acid);sulfur dioxide
CID 174191714
1,3-diethyl-1-methoxythiourea
CID 130891850
carbamothioic S-acid;diethylcarbamothioic S-acid;iron
CID 87359557
CID 174602065
CID 174602065
1-N'-ethyl-1-N'-methoxy-2-nitroethene-1,1-diamine
CID 141318868
carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid
CID 174538510

Frequently Asked Questions

What is the IUPAC name of ethyl(methoxy)carbamothioic S-acid?
The IUPAC name of ethyl(methoxy)carbamothioic S-acid (CID 148919779) is ethyl(methoxy)carbamothioic S-acid.
What is the SMILES notation for ethyl(methoxy)carbamothioic S-acid?
The canonical SMILES for ethyl(methoxy)carbamothioic S-acid is CCN(OC)C(=O)S.
What is the InChIKey of ethyl(methoxy)carbamothioic S-acid?
The InChIKey is ZAMKIYLEMBMIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S/c1-3-5(7-2)4(6)8/h3H2,1-2H3,(H,6,8).
What are the key properties of ethyl(methoxy)carbamothioic S-acid?
ethyl(methoxy)carbamothioic S-acid has a molecular weight of 135.19 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(methoxy)carbamothioic S-acid is sourced from PubChem (CID 148919779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).