2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate

C15H20ClNO3S — CID 3001520

IUPAC2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCC(C)COC(=O)c1cc(NC(=S)OC(C)C)ccc1Cl
InChIInChI=1S/C15H20ClNO3S/c1-9(2)8-19-14(18)12-7-11(5-6-13(12)16)17-15(21)20-10(3)4/h5-7,9-10H,8H2,1-4H3,(H,17,21)
InChIKeyPZROPOQWDWUAQC-UHFFFAOYSA-N
MW329.85 g/mol
LogP4.27
Rot. Bonds5

About 2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate

2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate (PubChem CID 3001520) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
PubChem CID3001520
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCC(C)COC(=O)c1cc(NC(=S)OC(C)C)ccc1Cl
InChIInChI=1S/C15H20ClNO3S/c1-9(2)8-19-14(18)12-7-11(5-6-13(12)16)17-15(21)20-10(3)4/h5-7,9-10H,8H2,1-4H3,(H,17,21)
InChIKeyPZROPOQWDWUAQC-UHFFFAOYSA-N
XLogP4.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The IUPAC name of 2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate (CID 3001520) is 2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate.
What is the SMILES notation for 2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The canonical SMILES for 2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate is CC(C)COC(=O)c1cc(NC(=S)OC(C)C)ccc1Cl.
What is the InChIKey of 2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The InChIKey is PZROPOQWDWUAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-9(2)8-19-14(18)12-7-11(5-6-13(12)16)17-15(21)20-10(3)4/h5-7,9-10H,8H2,1-4H3,(H,17,21).
What are the key properties of 2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate has a molecular weight of 329.85 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate is sourced from PubChem (CID 3001520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).