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

C19H21NO3S — CID 22683500

IUPAC3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
SMILESC=CCc1ccccc1OCCOc1c(OC)cccc1C(N)=S
InChIInChI=1S/C19H21NO3S/c1-3-7-14-8-4-5-10-16(14)22-12-13-23-18-15(19(20)24)9-6-11-17(18)21-2/h3-6,8-11H,1,7,12-13H2,2H3,(H2,20,24)
InChIKeyNFBRIWUQORCMJH-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.52
Rot. Bonds9

About 3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide

3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 22683500) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID22683500
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
SMILESC=CCc1ccccc1OCCOc1c(OC)cccc1C(N)=S
InChIInChI=1S/C19H21NO3S/c1-3-7-14-8-4-5-10-16(14)22-12-13-23-18-15(19(20)24)9-6-11-17(18)21-2/h3-6,8-11H,1,7,12-13H2,2H3,(H2,20,24)
InChIKeyNFBRIWUQORCMJH-UHFFFAOYSA-N
XLogP3.52
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 22684964
3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 20985456
3-methoxy-2-pentoxybenzenecarbothioamide
CID 20987605
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-butoxy-1-methoxy-3-prop-2-enylbenzene
CID 24770490
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide
CID 22687601
4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 20985770
2-(2-prop-2-enylphenoxy)ethanamine chloride
CID 21228786
2-hydroxyethyl-[3-(2-methoxy-6-prop-2-enylphenoxy)propyl]azanium
CID 2300047
3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 20991956
2-(2-methoxyphenoxy)-6-prop-2-enylphenol
CID 22672183
2-[3-methoxy-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]ethanamine
CID 20993640

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide (CID 22683500) is 3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide is C=CCc1ccccc1OCCOc1c(OC)cccc1C(N)=S.
What is the InChIKey of 3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is NFBRIWUQORCMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-3-7-14-8-4-5-10-16(14)22-12-13-23-18-15(19(20)24)9-6-11-17(18)21-2/h3-6,8-11H,1,7,12-13H2,2H3,(H2,20,24).
What are the key properties of 3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide?
3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 343.45 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 22683500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).