3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide

C19H20ClNO3S — CID 20985456

IUPAC3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
SMILESC=CCc1ccccc1OCCOc1c(Cl)cc(C(N)=S)cc1OC
InChIInChI=1S/C19H20ClNO3S/c1-3-6-13-7-4-5-8-16(13)23-9-10-24-18-15(20)11-14(19(21)25)12-17(18)22-2/h3-5,7-8,11-12H,1,6,9-10H2,2H3,(H2,21,25)
InChIKeyATLBEBWJERHHFK-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.17
Rot. Bonds9

About 3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide

3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 20985456) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID20985456
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
SMILESC=CCc1ccccc1OCCOc1c(Cl)cc(C(N)=S)cc1OC
InChIInChI=1S/C19H20ClNO3S/c1-3-6-13-7-4-5-8-16(13)23-9-10-24-18-15(20)11-14(19(21)25)12-17(18)22-2/h3-5,7-8,11-12H,1,6,9-10H2,2H3,(H2,21,25)
InChIKeyATLBEBWJERHHFK-UHFFFAOYSA-N
XLogP4.17
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.17
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'}

Analyze 3-chloro-5-methoxy-4-[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
3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 20985944
3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20989285
3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide
CID 20992023
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide
CID 20989280
2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 22684964
5-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4046016
2-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4594774
4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 20985770
3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 22687308
[[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 4151159
2-[3-chloro-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]ethanamine
CID 22683993

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide (CID 20985456) is 3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide is C=CCc1ccccc1OCCOc1c(Cl)cc(C(N)=S)cc1OC.
What is the InChIKey of 3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is ATLBEBWJERHHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-3-6-13-7-4-5-8-16(13)23-9-10-24-18-15(20)11-14(19(21)25)12-17(18)22-2/h3-5,7-8,11-12H,1,6,9-10H2,2H3,(H2,21,25).
What are the key properties of 3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide?
3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 377.89 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20985456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).