2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide

C18H19NO2S — CID 22684964

IUPAC2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
SMILESC=CCc1ccccc1OCCOc1ccccc1C(N)=S
InChIInChI=1S/C18H19NO2S/c1-2-7-14-8-3-5-10-16(14)20-12-13-21-17-11-6-4-9-15(17)18(19)22/h2-6,8-11H,1,7,12-13H2,(H2,19,22)
InChIKeyJWGISSSONAIHRY-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.51
Rot. Bonds8

About 2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide

2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 22684964) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID22684964
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
SMILESC=CCc1ccccc1OCCOc1ccccc1C(N)=S
InChIInChI=1S/C18H19NO2S/c1-2-7-14-8-3-5-10-16(14)20-12-13-21-17-11-6-4-9-15(17)18(19)22/h2-6,8-11H,1,7,12-13H2,(H2,19,22)
InChIKeyJWGISSSONAIHRY-UHFFFAOYSA-N
XLogP3.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2-prop-2-enylphenoxy)ethoxy]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

3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 22683500
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-(2-prop-2-enylphenoxy)ethanamine chloride
CID 21228786
3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 20985456
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 22682040
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
[[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 4151159
N,N-dimethyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 2184313
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide (CID 22684964) is 2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide is C=CCc1ccccc1OCCOc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is JWGISSSONAIHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-2-7-14-8-3-5-10-16(14)20-12-13-21-17-11-6-4-9-15(17)18(19)22/h2-6,8-11H,1,7,12-13H2,(H2,19,22).
What are the key properties of 2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide?
2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 313.42 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 22684964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).