3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide

C19H19Cl2NO2S — CID 44588256

IUPAC3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(=S)Nc2c(Cl)cccc2Cl)cc1OC1CCCC1
InChIInChI=1S/C19H19Cl2NO2S/c1-23-16-10-9-12(11-17(16)24-13-5-2-3-6-13)19(25)22-18-14(20)7-4-8-15(18)21/h4,7-11,13H,2-3,5-6H2,1H3,(H,22,25)
InChIKeyQVFDPIDIAQCTHZ-UHFFFAOYSA-N
MW396.34 g/mol
LogP6.11
Rot. Bonds5

About 3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide

3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide (PubChem CID 44588256) has the molecular formula C19H19Cl2NO2S and a molecular weight of 396.34 g/mol. Its IUPAC name is 3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide
PubChem CID44588256
Molecular FormulaC19H19Cl2NO2S
Molecular Weight396.34 g/mol
Exact Mass395.05
IUPAC Name3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(=S)Nc2c(Cl)cccc2Cl)cc1OC1CCCC1
InChIInChI=1S/C19H19Cl2NO2S/c1-23-16-10-9-12(11-17(16)24-13-5-2-3-6-13)19(25)22-18-14(20)7-4-8-15(18)21/h4,7-11,13H,2-3,5-6H2,1H3,(H,22,25)
InChIKeyQVFDPIDIAQCTHZ-UHFFFAOYSA-N
XLogP6.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.34
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide?
The IUPAC name of 3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide (CID 44588256) is 3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide?
The canonical SMILES for 3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide is COc1ccc(C(=S)Nc2c(Cl)cccc2Cl)cc1OC1CCCC1.
What is the InChIKey of 3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide?
The InChIKey is QVFDPIDIAQCTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO2S/c1-23-16-10-9-12(11-17(16)24-13-5-2-3-6-13)19(25)22-18-14(20)7-4-8-15(18)21/h4,7-11,13H,2-3,5-6H2,1H3,(H,22,25).
What are the key properties of 3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide?
3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide has a molecular weight of 396.34 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 44588256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).