ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate

C9H16N2O4S — CID 14294148

IUPACethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate
SMILESCCOC(=O)CCS/C(C)=N\NC(=O)OC
InChIInChI=1S/C9H16N2O4S/c1-4-15-8(12)5-6-16-7(2)10-11-9(13)14-3/h4-6H2,1-3H3,(H,11,13)/b10-7-
InChIKeyNFRURHFLAVPABI-YFHOEESVSA-N
MW248.30 g/mol
LogP1.36
Rot. Bonds5

About ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate

ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate (PubChem CID 14294148) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate
PubChem CID14294148
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Nameethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate
SMILESCCOC(=O)CCS/C(C)=N\NC(=O)OC
InChIInChI=1S/C9H16N2O4S/c1-4-15-8(12)5-6-16-7(2)10-11-9(13)14-3/h4-6H2,1-3H3,(H,11,13)/b10-7-
InChIKeyNFRURHFLAVPABI-YFHOEESVSA-N
XLogP1.36
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate
CID 14294166
ethyl 3-(ethoxycarbonylhydrazinylidene)butanoate
CID 566543
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate
CID 86228258
ethyl (2S,3Z)-2-ethyl-3-(methoxycarbonylhydrazinylidene)butanoate
CID 7278066
ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212
ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate
CID 3255004
ethyl N-(dimethoxymethylideneamino)carbamate
CID 151130925
methyl 3-(methoxycarbonylhydrazinylidene)butanoate
CID 170986188
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate
CID 153288741
ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate
CID 161497380

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate (CID 14294148) is ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate is CCOC(=O)CCS/C(C)=N\NC(=O)OC.
What is the InChIKey of ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate?
The InChIKey is NFRURHFLAVPABI-YFHOEESVSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-4-15-8(12)5-6-16-7(2)10-11-9(13)14-3/h4-6H2,1-3H3,(H,11,13)/b10-7-.
What are the key properties of ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate?
ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate has a molecular weight of 248.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]sulfanylpropanoate is sourced from PubChem (CID 14294148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).