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

C16H22ClNO3S — CID 3001510

IUPACpropan-2-yl 2-chloro-5-(pentoxycarbothioylamino)benzoate
SMILESCCCCCOC(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1
InChIInChI=1S/C16H22ClNO3S/c1-4-5-6-9-20-16(22)18-12-7-8-14(17)13(10-12)15(19)21-11(2)3/h7-8,10-11H,4-6,9H2,1-3H3,(H,18,22)
InChIKeyWUYOWHZRZOMGMX-UHFFFAOYSA-N
MW343.88 g/mol
LogP4.81
Rot. Bonds7

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

propan-2-yl 2-chloro-5-(pentoxycarbothioylamino)benzoate (PubChem CID 3001510) has the molecular formula C16H22ClNO3S and a molecular weight of 343.88 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-(pentoxycarbothioylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-(pentoxycarbothioylamino)benzoate
PubChem CID3001510
Molecular FormulaC16H22ClNO3S
Molecular Weight343.88 g/mol
Exact Mass343.10
IUPAC Namepropan-2-yl 2-chloro-5-(pentoxycarbothioylamino)benzoate
SMILESCCCCCOC(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1
InChIInChI=1S/C16H22ClNO3S/c1-4-5-6-9-20-16(22)18-12-7-8-14(17)13(10-12)15(19)21-11(2)3/h7-8,10-11H,4-6,9H2,1-3H3,(H,18,22)
InChIKeyWUYOWHZRZOMGMX-UHFFFAOYSA-N
XLogP4.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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
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
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-(((2-fluorophenyl)thioxomethyl)amino)-, cyclohexyl ester
CID 3000975
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, 2-methylpropyl ester
CID 3001520

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-(pentoxycarbothioylamino)benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-(pentoxycarbothioylamino)benzoate (CID 3001510) is propan-2-yl 2-chloro-5-(pentoxycarbothioylamino)benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-(pentoxycarbothioylamino)benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-(pentoxycarbothioylamino)benzoate is CCCCCOC(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-chloro-5-(pentoxycarbothioylamino)benzoate?
The InChIKey is WUYOWHZRZOMGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3S/c1-4-5-6-9-20-16(22)18-12-7-8-14(17)13(10-12)15(19)21-11(2)3/h7-8,10-11H,4-6,9H2,1-3H3,(H,18,22).
What are the key properties of propan-2-yl 2-chloro-5-(pentoxycarbothioylamino)benzoate?
propan-2-yl 2-chloro-5-(pentoxycarbothioylamino)benzoate has a molecular weight of 343.88 g/mol, XLogP of 4.81, 7 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-(pentoxycarbothioylamino)benzoate is sourced from PubChem (CID 3001510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).