cyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate

C20H19ClFNO2S — CID 3000975

IUPACcyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate
SMILESO=C(OC1CCCCC1)c1cc(NC(=S)c2ccccc2F)ccc1Cl
InChIInChI=1S/C20H19ClFNO2S/c21-17-11-10-13(23-19(26)15-8-4-5-9-18(15)22)12-16(17)20(24)25-14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7H2,(H,23,26)
InChIKeyXYWZWVJNEDAVQZ-UHFFFAOYSA-N
MW391.90 g/mol
LogP5.76
Rot. Bonds4

About cyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate

cyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate (PubChem CID 3000975) has the molecular formula C20H19ClFNO2S and a molecular weight of 391.90 g/mol. Its IUPAC name is cyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate.

Molecular Properties

Compound Namecyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate
PubChem CID3000975
Molecular FormulaC20H19ClFNO2S
Molecular Weight391.90 g/mol
Exact Mass391.08
IUPAC Namecyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate
SMILESO=C(OC1CCCCC1)c1cc(NC(=S)c2ccccc2F)ccc1Cl
InChIInChI=1S/C20H19ClFNO2S/c21-17-11-10-13(23-19(26)15-8-4-5-9-18(15)22)12-16(17)20(24)25-14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7H2,(H,23,26)
InChIKeyXYWZWVJNEDAVQZ-UHFFFAOYSA-N
XLogP5.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.76
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

UC-38
CID 3000477
1-Methyl ethyl 1-chloro-5-(((5,6dihydro-2-methyl-1,4-oxathiin-3-YL)carbonyl)amino)benzoate
CID 1385
Benzoic acid, 2-chloro-5-((3-thienylthioxomethyl)amino)-, cyclohexyl ester
CID 3000949
Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate
CID 3000973
2-(2-Chlorophenyl)-2-oxoethyl 3-(propionylamino)benzoate
CID 887620
Benzoic acid, 2-chloro-5-(((3-methyl-2-thienyl)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl ester
CID 3000898
Benzoic acid, 2-chloro-5-(((2-methoxyphenyl)thioxomethyl)amino)-, 1-methylethyl ester
CID 3000966
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, 2-methylpropyl ester
CID 3001520
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, ethyl ester
CID 3001521
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, cyclopropylmethyl ester
CID 3001529
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, cyclopentyl ester
CID 3001537
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl ester
CID 3001552

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate?
The IUPAC name of cyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate (CID 3000975) is cyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate.
What is the SMILES notation for cyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate?
The canonical SMILES for cyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate is O=C(OC1CCCCC1)c1cc(NC(=S)c2ccccc2F)ccc1Cl.
What is the InChIKey of cyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate?
The InChIKey is XYWZWVJNEDAVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO2S/c21-17-11-10-13(23-19(26)15-8-4-5-9-18(15)22)12-16(17)20(24)25-14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7H2,(H,23,26).
What are the key properties of cyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate?
cyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate has a molecular weight of 391.90 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-chloro-5-[(2-fluorobenzenecarbothioyl)amino]benzoate is sourced from PubChem (CID 3000975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).