propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate

C17H22ClNO3S — CID 3005976

IUPACpropan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate
SMILESCC(C)OC(=O)c1cc(NC(=S)OC2CCCCC2)ccc1Cl
InChIInChI=1S/C17H22ClNO3S/c1-11(2)21-16(20)14-10-12(8-9-15(14)18)19-17(23)22-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,19,23)
InChIKeyJYBDZPDOJIUOPT-UHFFFAOYSA-N
MW355.89 g/mol
LogP4.95
Rot. Bonds4

About propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate

propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate (PubChem CID 3005976) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate
PubChem CID3005976
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC Namepropan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate
SMILESCC(C)OC(=O)c1cc(NC(=S)OC2CCCCC2)ccc1Cl
InChIInChI=1S/C17H22ClNO3S/c1-11(2)21-16(20)14-10-12(8-9-15(14)18)19-17(23)22-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,19,23)
InChIKeyJYBDZPDOJIUOPT-UHFFFAOYSA-N
XLogP4.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 54.95
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

UC-38
CID 3000477
1-Methyl ethyl 1-chloro-5-(((5,6dihydro-2-methyl-1,4-oxathiin-3-YL)carbonyl)amino)benzoate
CID 1385
Methyl 3-{[(2-chloroanilino)carbothioyl]amino}benzoate
CID 2806369
2-(2-Chlorophenyl)-2-oxoethyl 3-(acetylamino)benzoate
CID 902717
4-{[4-Chloro-3-(ethoxycarbonyl)phenyl]amino}-4-oxo-2-butenoic acid
CID 2177557
Benzoic acid, 2-chloro-5-((3-thienylthioxomethyl)amino)-, cyclohexyl ester
CID 3000949
Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, cyclohexyl ester
CID 3000960
Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate
CID 3000973
Methyl 5-Amino-2-chlorobenzoate
CID 5200412
2-(2-Chlorophenyl)-2-oxoethyl 3-(propionylamino)benzoate
CID 887620
Methyl 5-[(anilinocarbonyl)amino]-2-chlorobenzoate
CID 967098
Benzoic acid, 2-chloro-5-(((3-methyl-2-thienyl)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl ester
CID 3000898

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate (CID 3005976) is propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate is CC(C)OC(=O)c1cc(NC(=S)OC2CCCCC2)ccc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate?
The InChIKey is JYBDZPDOJIUOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3S/c1-11(2)21-16(20)14-10-12(8-9-15(14)18)19-17(23)22-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,19,23).
What are the key properties of propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate?
propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate has a molecular weight of 355.89 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate is sourced from PubChem (CID 3005976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).