4-[(4-ethylphenoxy)methyl]benzenecarbothioamide

C16H17NOS — CID 7745351

IUPAC4-[(4-ethylphenoxy)methyl]benzenecarbothioamide
SMILESCCc1ccc(OCc2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C16H17NOS/c1-2-12-5-9-15(10-6-12)18-11-13-3-7-14(8-4-13)16(17)19/h3-10H,2,11H2,1H3,(H2,17,19)
InChIKeyNBYUEBKRXJKUQA-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.46
Rot. Bonds5

About 4-[(4-ethylphenoxy)methyl]benzenecarbothioamide

4-[(4-ethylphenoxy)methyl]benzenecarbothioamide (PubChem CID 7745351) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-[(4-ethylphenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-ethylphenoxy)methyl]benzenecarbothioamide
PubChem CID7745351
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name4-[(4-ethylphenoxy)methyl]benzenecarbothioamide
SMILESCCc1ccc(OCc2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C16H17NOS/c1-2-12-5-9-15(10-6-12)18-11-13-3-7-14(8-4-13)16(17)19/h3-10H,2,11H2,1H3,(H2,17,19)
InChIKeyNBYUEBKRXJKUQA-UHFFFAOYSA-N
XLogP3.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4-ethylphenoxy)methyl]benzenecarbothioamide 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

4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide
CID 107664941
4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
CID 54911327
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide
CID 43621951
2-[4-[(4-ethylphenyl)methoxy]phenyl]ethanol
CID 103844538
(1R)-1-[4-[(4-ethylphenyl)methoxy]phenyl]ethanamine
CID 63367548
3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116034
4-[(4-ethoxyphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 24690580
4-[(4-propoxyphenoxy)methyl]benzamide
CID 24605968
1-ethyl-4-[[4-(propan-2-yloxymethyl)phenoxy]methyl]benzene
CID 142493435
1-ethyl-4-[(4-propan-2-ylphenyl)methoxy]benzene
CID 59709478
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(4-ethylphenoxy)methyl]benzenecarbothioamide (CID 7745351) is 4-[(4-ethylphenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-ethylphenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(4-ethylphenoxy)methyl]benzenecarbothioamide is CCc1ccc(OCc2ccc(C(N)=S)cc2)cc1.
What is the InChIKey of 4-[(4-ethylphenoxy)methyl]benzenecarbothioamide?
The InChIKey is NBYUEBKRXJKUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-2-12-5-9-15(10-6-12)18-11-13-3-7-14(8-4-13)16(17)19/h3-10H,2,11H2,1H3,(H2,17,19).
What are the key properties of 4-[(4-ethylphenoxy)methyl]benzenecarbothioamide?
4-[(4-ethylphenoxy)methyl]benzenecarbothioamide has a molecular weight of 271.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 7745351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).