3-(2-carbamothioylphenoxy)-N-ethylpropanamide

C12H16N2O2S — CID 62324611

IUPAC3-(2-carbamothioylphenoxy)-N-ethylpropanamide
SMILESCCNC(=O)CCOc1ccccc1C(N)=S
InChIInChI=1S/C12H16N2O2S/c1-2-14-11(15)7-8-16-10-6-4-3-5-9(10)12(13)17/h3-6H,2,7-8H2,1H3,(H2,13,17)(H,14,15)
InChIKeyBGDSNRJFLXWQDC-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.23
Rot. Bonds6

About 3-(2-carbamothioylphenoxy)-N-ethylpropanamide

3-(2-carbamothioylphenoxy)-N-ethylpropanamide (PubChem CID 62324611) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(2-carbamothioylphenoxy)-N-ethylpropanamide.

Molecular Properties

Compound Name3-(2-carbamothioylphenoxy)-N-ethylpropanamide
PubChem CID62324611
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-(2-carbamothioylphenoxy)-N-ethylpropanamide
SMILESCCNC(=O)CCOc1ccccc1C(N)=S
InChIInChI=1S/C12H16N2O2S/c1-2-14-11(15)7-8-16-10-6-4-3-5-9(10)12(13)17/h3-6H,2,7-8H2,1H3,(H2,13,17)(H,14,15)
InChIKeyBGDSNRJFLXWQDC-UHFFFAOYSA-N
XLogP1.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-carbamothioylphenoxy)butanoate
CID 43378023
3-[2-[(1R)-1-aminoethyl]phenoxy]-N-ethylpropanamide
CID 63367057
2-(2-carbamothioylphenoxy)-N-(2-ethoxyethyl)acetamide
CID 43591453
3-(3-amino-2-methylphenoxy)-N-ethylpropanamide
CID 62326727
2-hexoxybenzenecarbothioamide
CID 22684505
2-nonoxybenzenecarbothioamide
CID 43129448
2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
CID 65092803
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-(2-carbamothioylphenoxy)-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 62640625
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
4-(2-ethoxyphenoxy)-N-ethylbutanamide
CID 78781225
[3-(ethylamino)-3-oxopropyl] 2-(2-aminophenoxy)acetate
CID 55060432

Frequently Asked Questions

What is the IUPAC name of 3-(2-carbamothioylphenoxy)-N-ethylpropanamide?
The IUPAC name of 3-(2-carbamothioylphenoxy)-N-ethylpropanamide (CID 62324611) is 3-(2-carbamothioylphenoxy)-N-ethylpropanamide.
What is the SMILES notation for 3-(2-carbamothioylphenoxy)-N-ethylpropanamide?
The canonical SMILES for 3-(2-carbamothioylphenoxy)-N-ethylpropanamide is CCNC(=O)CCOc1ccccc1C(N)=S.
What is the InChIKey of 3-(2-carbamothioylphenoxy)-N-ethylpropanamide?
The InChIKey is BGDSNRJFLXWQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-14-11(15)7-8-16-10-6-4-3-5-9(10)12(13)17/h3-6H,2,7-8H2,1H3,(H2,13,17)(H,14,15).
What are the key properties of 3-(2-carbamothioylphenoxy)-N-ethylpropanamide?
3-(2-carbamothioylphenoxy)-N-ethylpropanamide has a molecular weight of 252.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carbamothioylphenoxy)-N-ethylpropanamide is sourced from PubChem (CID 62324611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).