cyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate

C18H18ClNO2S2 — CID 3000949

IUPACcyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate
SMILESO=C(OC1CCCCC1)c1cc(NC(=S)c2ccsc2)ccc1Cl
InChIInChI=1S/C18H18ClNO2S2/c19-16-7-6-13(20-17(23)12-8-9-24-11-12)10-15(16)18(21)22-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,20,23)
InChIKeyYBRIBQYSMXAYEM-UHFFFAOYSA-N
MW379.93 g/mol
LogP5.68
Rot. Bonds4

About cyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate

cyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate (PubChem CID 3000949) has the molecular formula C18H18ClNO2S2 and a molecular weight of 379.93 g/mol. Its IUPAC name is cyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate.

Molecular Properties

Compound Namecyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate
PubChem CID3000949
Molecular FormulaC18H18ClNO2S2
Molecular Weight379.93 g/mol
Exact Mass379.05
IUPAC Namecyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate
SMILESO=C(OC1CCCCC1)c1cc(NC(=S)c2ccsc2)ccc1Cl
InChIInChI=1S/C18H18ClNO2S2/c19-16-7-6-13(20-17(23)12-8-9-24-11-12)10-15(16)18(21)22-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,20,23)
InChIKeyYBRIBQYSMXAYEM-UHFFFAOYSA-N
XLogP5.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.93
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl ethyl 1-chloro-5-(((5,6dihydro-2-methyl-1,4-oxathiin-3-YL)carbonyl)amino)benzoate
CID 1385
Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate
CID 3000973
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-fluorophenyl)thioxomethyl)amino)-, cyclohexyl ester
CID 3000975
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, cyclopentyl ester
CID 3001537
Propan-2-yl 2-chloro-5-(2,3-dihydro-1,4-oxathiine-5-carbothioylamino)benzoate
CID 44332163
Benzoic acid, 2-chloro-5-(((5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)thioxomethyl)amino)-, 1-methylethyl ester
CID 3001024
Benzoic acid, 2-chloro-5-(((2-chlorophenyl)thioxomethyl)amino)-, cyclohexyl ester
CID 3000907
Benzoic acid, 2-chloro-5-(((3-methyl-2-thienyl)carbonyl)amino)-, cyclohexyl ester
CID 461739
Benzoic acid, 2-chloro-5-(((2-methyl-3-thienyl)thioxomethyl)amino)-, cyclohexyl ester
CID 3000965
Benzoic acid, 2-chloro-5-(((pentyloxy)thioxomethyl)amino)-, 1-methylethyl ester
CID 3001510
Benzoic acid, 2-chloro-5-(((2-methyl-3-thienyl)carbonyl)amino)-, 2-methyl-1-(1-methylethyl)propyl ester
CID 461745

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate?
The IUPAC name of cyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate (CID 3000949) is cyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate.
What is the SMILES notation for cyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate?
The canonical SMILES for cyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate is O=C(OC1CCCCC1)c1cc(NC(=S)c2ccsc2)ccc1Cl.
What is the InChIKey of cyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate?
The InChIKey is YBRIBQYSMXAYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2S2/c19-16-7-6-13(20-17(23)12-8-9-24-11-12)10-15(16)18(21)22-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,20,23).
What are the key properties of cyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate?
cyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate has a molecular weight of 379.93 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate is sourced from PubChem (CID 3000949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).