4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide

C16H16ClNO2S — CID 20988219

IUPAC4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCc1ccccc1Cl
InChIInChI=1S/C16H16ClNO2S/c1-2-19-15-9-11(16(18)21)7-8-14(15)20-10-12-5-3-4-6-13(12)17/h3-9H,2,10H2,1H3,(H2,18,21)
InChIKeyIGWUOPFXYAYVLU-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.95
Rot. Bonds6

About 4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide

4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide (PubChem CID 20988219) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
PubChem CID20988219
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCc1ccccc1Cl
InChIInChI=1S/C16H16ClNO2S/c1-2-19-15-9-11(16(18)21)7-8-14(15)20-10-12-5-3-4-6-13(12)17/h3-9H,2,10H2,1H3,(H2,18,21)
InChIKeyIGWUOPFXYAYVLU-UHFFFAOYSA-N
XLogP3.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoyl chloride
CID 46779765
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide
CID 102666566
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988291
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 20991411
4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide
CID 102616116
3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712516
4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665851
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide?
The IUPAC name of 4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide (CID 20988219) is 4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide?
The canonical SMILES for 4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide is CCOc1cc(C(N)=S)ccc1OCc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide?
The InChIKey is IGWUOPFXYAYVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-2-19-15-9-11(16(18)21)7-8-14(15)20-10-12-5-3-4-6-13(12)17/h3-9H,2,10H2,1H3,(H2,18,21).
What are the key properties of 4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide?
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide has a molecular weight of 321.83 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide is sourced from PubChem (CID 20988219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).