N-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide

C19H20ClNO2S — CID 10361249

IUPACN-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(=S)Nc2ccccc2Cl)cc1OC1CCCC1
InChIInChI=1S/C19H20ClNO2S/c1-22-17-11-10-13(12-18(17)23-14-6-2-3-7-14)19(24)21-16-9-5-4-8-15(16)20/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,21,24)
InChIKeyTZJUMNXKWAGZNN-UHFFFAOYSA-N
MW361.89 g/mol
LogP5.46
Rot. Bonds5

About N-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide

N-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide (PubChem CID 10361249) has the molecular formula C19H20ClNO2S and a molecular weight of 361.89 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide
PubChem CID10361249
Molecular FormulaC19H20ClNO2S
Molecular Weight361.89 g/mol
Exact Mass361.09
IUPAC NameN-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(=S)Nc2ccccc2Cl)cc1OC1CCCC1
InChIInChI=1S/C19H20ClNO2S/c1-22-17-11-10-13(12-18(17)23-14-6-2-3-7-14)19(24)21-16-9-5-4-8-15(16)20/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,21,24)
InChIKeyTZJUMNXKWAGZNN-UHFFFAOYSA-N
XLogP5.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.89
LogP ≤ 55.46
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 N-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide?
The IUPAC name of N-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide (CID 10361249) is N-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide is COc1ccc(C(=S)Nc2ccccc2Cl)cc1OC1CCCC1.
What is the InChIKey of N-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide?
The InChIKey is TZJUMNXKWAGZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2S/c1-22-17-11-10-13(12-18(17)23-14-6-2-3-7-14)19(24)21-16-9-5-4-8-15(16)20/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,21,24).
What are the key properties of N-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide?
N-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide has a molecular weight of 361.89 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-cyclopentyloxy-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 10361249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).