3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide

C14H18N2O2S — CID 142914577

IUPAC3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide
SMILESCCOc1cc(CCC(=S)NC)ccc1OCC#N
InChIInChI=1S/C14H18N2O2S/c1-3-17-13-10-11(5-7-14(19)16-2)4-6-12(13)18-9-8-15/h4,6,10H,3,5,7,9H2,1-2H3,(H,16,19)
InChIKeyGTHRLVNGKRSQMZ-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.47
Rot. Bonds7

About 3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide

3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide (PubChem CID 142914577) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide.

Molecular Properties

Compound Name3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide
PubChem CID142914577
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide
SMILESCCOc1cc(CCC(=S)NC)ccc1OCC#N
InChIInChI=1S/C14H18N2O2S/c1-3-17-13-10-11(5-7-14(19)16-2)4-6-12(13)18-9-8-15/h4,6,10H,3,5,7,9H2,1-2H3,(H,16,19)
InChIKeyGTHRLVNGKRSQMZ-UHFFFAOYSA-N
XLogP2.47
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanoethyl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]propanamide
CID 58655050
N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide
CID 142980584
3-(3,4-diethoxyphenyl)propanamide
CID 28631811
1,2-diethoxy-4-propylbenzene
CID 3995471
N-(1-cyanoethyl)-3-[3-ethoxy-4-(2-fluoroethoxy)phenyl]propanamide
CID 58655009
2-[5-(2-aminoethyl)-2-methoxyphenoxy]acetonitrile
CID 60904745
3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide
CID 58655007
5-(3,4-diethoxyphenyl)-N,3-dimethylpentan-1-amine
CID 65304908
2-(4-but-2-ynoxy-3-ethoxyphenyl)ethanamine
CID 62311006
2-[4-(2-aminoethyl)-2-ethoxyphenoxy]-N-methylacetamide
CID 54931035
3-(3,4-diethoxyphenyl)-N-(2-methylpropyl)propanamide
CID 92680043
N-(cyanomethyl)-3-[3-(fluoromethoxy)-4-prop-2-ynoxyphenyl]propanamide
CID 142980593

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide?
The IUPAC name of 3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide (CID 142914577) is 3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide.
What is the SMILES notation for 3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide?
The canonical SMILES for 3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide is CCOc1cc(CCC(=S)NC)ccc1OCC#N.
What is the InChIKey of 3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide?
The InChIKey is GTHRLVNGKRSQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-17-13-10-11(5-7-14(19)16-2)4-6-12(13)18-9-8-15/h4,6,10H,3,5,7,9H2,1-2H3,(H,16,19).
What are the key properties of 3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide?
3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide has a molecular weight of 278.38 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethoxy)-3-ethoxyphenyl]-N-methylpropanethioamide is sourced from PubChem (CID 142914577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).