2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate

C18H26ClNO3S — CID 3001552

IUPAC2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCC(C)OC(=S)Nc1ccc(Cl)c(C(=O)OC(C(C)C)C(C)C)c1
InChIInChI=1S/C18H26ClNO3S/c1-10(2)16(11(3)4)23-17(21)14-9-13(7-8-15(14)19)20-18(24)22-12(5)6/h7-12,16H,1-6H3,(H,20,24)
InChIKeyLHZMIBSXENLDCU-UHFFFAOYSA-N
MW371.93 g/mol
LogP5.30
Rot. Bonds6

About 2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate

2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate (PubChem CID 3001552) has the molecular formula C18H26ClNO3S and a molecular weight of 371.93 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
PubChem CID3001552
Molecular FormulaC18H26ClNO3S
Molecular Weight371.93 g/mol
Exact Mass371.13
IUPAC Name2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCC(C)OC(=S)Nc1ccc(Cl)c(C(=O)OC(C(C)C)C(C)C)c1
InChIInChI=1S/C18H26ClNO3S/c1-10(2)16(11(3)4)23-17(21)14-9-13(7-8-15(14)19)20-18(24)22-12(5)6/h7-12,16H,1-6H3,(H,20,24)
InChIKeyLHZMIBSXENLDCU-UHFFFAOYSA-N
XLogP5.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.93
LogP ≤ 55.30
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
4-{[4-Chloro-3-(ethoxycarbonyl)phenyl]amino}-4-oxo-2-butenoic acid
CID 2177557
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
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

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The IUPAC name of 2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate (CID 3001552) is 2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate is CC(C)OC(=S)Nc1ccc(Cl)c(C(=O)OC(C(C)C)C(C)C)c1.
What is the InChIKey of 2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The InChIKey is LHZMIBSXENLDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3S/c1-10(2)16(11(3)4)23-17(21)14-9-13(7-8-15(14)19)20-18(24)22-12(5)6/h7-12,16H,1-6H3,(H,20,24).
What are the key properties of 2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate has a molecular weight of 371.93 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate is sourced from PubChem (CID 3001552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).