ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate

C8H14N2O4S — CID 123793840

IUPACethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate
SMILESCCOC(=O)NC(C=S)NC(=O)OCC
InChIInChI=1S/C8H14N2O4S/c1-3-13-7(11)9-6(5-15)10-8(12)14-4-2/h5-6H,3-4H2,1-2H3,(H,9,11)(H,10,12)
InChIKeyRGPMFNILYAXANB-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.80
Rot. Bonds5

About ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate

ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate (PubChem CID 123793840) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate
PubChem CID123793840
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Nameethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate
SMILESCCOC(=O)NC(C=S)NC(=O)OCC
InChIInChI=1S/C8H14N2O4S/c1-3-13-7(11)9-6(5-15)10-8(12)14-4-2/h5-6H,3-4H2,1-2H3,(H,9,11)(H,10,12)
InChIKeyRGPMFNILYAXANB-UHFFFAOYSA-N
XLogP0.80
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 23364233
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CID 87232302
ethyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 130166517
ethyl N-but-3-en-2-ylcarbamate
CID 55287045
ethyl N-[(E)-hex-4-en-3-yl]carbamate
CID 11030282
ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate
CID 91015345
ethyl N-pent-4-en-2-ylcarbamate
CID 112691558
ethyl N-[(2S)-1-hydroxybutan-2-yl]carbamate
CID 10866636
ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate
CID 11096045
ethyl N-(1-bromopropan-2-yl)carbamate
CID 174248965
5-(ethoxycarbonylamino)hexanoic acid
CID 82855012

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate?
The IUPAC name of ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate (CID 123793840) is ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate.
What is the SMILES notation for ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate?
The canonical SMILES for ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate is CCOC(=O)NC(C=S)NC(=O)OCC.
What is the InChIKey of ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate?
The InChIKey is RGPMFNILYAXANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-3-13-7(11)9-6(5-15)10-8(12)14-4-2/h5-6H,3-4H2,1-2H3,(H,9,11)(H,10,12).
What are the key properties of ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate?
ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate has a molecular weight of 234.28 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate is sourced from PubChem (CID 123793840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).