N-ethoxycarbonylcarbamothioate

C4H6NO3S- — CID 19787554

IUPACN-ethoxycarbonylcarbamothioate
SMILESCCOC(=O)NC(=O)[S-]
InChIInChI=1S/C4H7NO3S/c1-2-8-3(6)5-4(7)9/h2H2,1H3,(H2,5,6,7,9)/p-1
InChIKeyKMJGHTNNGNEYFA-UHFFFAOYSA-M
MW148.16 g/mol
LogP0.40
Rot. Bonds1

About N-ethoxycarbonylcarbamothioate

N-ethoxycarbonylcarbamothioate (PubChem CID 19787554) has the molecular formula C4H6NO3S- and a molecular weight of 148.16 g/mol. Its IUPAC name is N-ethoxycarbonylcarbamothioate.

Molecular Properties

Compound NameN-ethoxycarbonylcarbamothioate
PubChem CID19787554
Molecular FormulaC4H6NO3S-
Molecular Weight148.16 g/mol
Exact Mass148.01
IUPAC NameN-ethoxycarbonylcarbamothioate
SMILESCCOC(=O)NC(=O)[S-]
InChIInChI=1S/C4H7NO3S/c1-2-8-3(6)5-4(7)9/h2H2,1H3,(H2,5,6,7,9)/p-1
InChIKeyKMJGHTNNGNEYFA-UHFFFAOYSA-M
XLogP0.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
ethyl N-hydroxycarbamate
CID 11510
2-(ethoxycarbonylamino)prop-2-enoic acid;polane
CID 173396232
ethyl N-(methylcarbamothioyl)carbamate
CID 45032345
ethyl 2-(ethoxycarbonylamino)but-2-enoate
CID 174562538
ethyl N-iodocarbamate
CID 21443578
CID 88818502
CID 88818502
ethyl N-(cyclopropanecarbonyl)carbamate
CID 45084465
methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate
CID 173031659
azane;ethyl N-ethylcarbamate
CID 88547448
ethyl N-fluorocarbamate;methane
CID 158743481
ethyl N-[(ethoxycarbonylamino)diazenyl]carbamate
CID 137234542

Frequently Asked Questions

What is the IUPAC name of N-ethoxycarbonylcarbamothioate?
The IUPAC name of N-ethoxycarbonylcarbamothioate (CID 19787554) is N-ethoxycarbonylcarbamothioate.
What is the SMILES notation for N-ethoxycarbonylcarbamothioate?
The canonical SMILES for N-ethoxycarbonylcarbamothioate is CCOC(=O)NC(=O)[S-].
What is the InChIKey of N-ethoxycarbonylcarbamothioate?
The InChIKey is KMJGHTNNGNEYFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7NO3S/c1-2-8-3(6)5-4(7)9/h2H2,1H3,(H2,5,6,7,9)/p-1.
What are the key properties of N-ethoxycarbonylcarbamothioate?
N-ethoxycarbonylcarbamothioate has a molecular weight of 148.16 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxycarbonylcarbamothioate is sourced from PubChem (CID 19787554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).