ethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate

C14H19NO3S — CID 54471774

IUPACethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate
SMILESCCOC(=O)N(CCOc1ccccc1)C(=S)CC
InChIInChI=1S/C14H19NO3S/c1-3-13(19)15(14(16)17-4-2)10-11-18-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyXIVUMOIGSQZYPH-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.26
Rot. Bonds6

About ethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate

ethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate (PubChem CID 54471774) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate.

Molecular Properties

Compound Nameethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate
PubChem CID54471774
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nameethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate
SMILESCCOC(=O)N(CCOc1ccccc1)C(=S)CC
InChIInChI=1S/C14H19NO3S/c1-3-13(19)15(14(16)17-4-2)10-11-18-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyXIVUMOIGSQZYPH-UHFFFAOYSA-N
XLogP3.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate 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-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
ethyl 3-(4-phenoxyphenoxy)propyl carbonate
CID 10358376
N-ethyl-N-(2-phenoxyethyl)formamide
CID 54279086
2-phenoxyethyl 2-oxobutanoate
CID 71400908
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-chloro-N-(2,6-diethylphenyl)-N-(2-phenoxyethyl)acetamide
CID 12769785
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
1-(2-methoxyethyl)-1-(2-phenoxyethyl)urea
CID 173040032
N-methyl-3-oxo-N-(2-phenoxyethyl)butanamide
CID 54876649
2-[methyl(2-phenoxyethyl)amino]acetic acid;hydrochloride
CID 170904752
ethyl 2,2-difluoro-5-phenoxypentanoate
CID 163363293

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate?
The IUPAC name of ethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate (CID 54471774) is ethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate.
What is the SMILES notation for ethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate?
The canonical SMILES for ethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate is CCOC(=O)N(CCOc1ccccc1)C(=S)CC.
What is the InChIKey of ethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate?
The InChIKey is XIVUMOIGSQZYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-13(19)15(14(16)17-4-2)10-11-18-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of ethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate?
ethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate has a molecular weight of 281.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-phenoxyethyl)-N-propanethioylcarbamate is sourced from PubChem (CID 54471774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).