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

C13H16ClNO3S — CID 3001521

IUPACethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCCOC(=O)c1cc(NC(=S)OC(C)C)ccc1Cl
InChIInChI=1S/C13H16ClNO3S/c1-4-17-12(16)10-7-9(5-6-11(10)14)15-13(19)18-8(2)3/h5-8H,4H2,1-3H3,(H,15,19)
InChIKeyQXPNUILJFARFOV-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.64
Rot. Bonds4

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

ethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate (PubChem CID 3001521) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is ethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
PubChem CID3001521
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Nameethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCCOC(=O)c1cc(NC(=S)OC(C)C)ccc1Cl
InChIInChI=1S/C13H16ClNO3S/c1-4-17-12(16)10-7-9(5-6-11(10)14)15-13(19)18-8(2)3/h5-8H,4H2,1-3H3,(H,15,19)
InChIKeyQXPNUILJFARFOV-UHFFFAOYSA-N
XLogP3.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.64
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 ethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The IUPAC name of ethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate (CID 3001521) is ethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate.
What is the SMILES notation for ethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The canonical SMILES for ethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate is CCOC(=O)c1cc(NC(=S)OC(C)C)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The InChIKey is QXPNUILJFARFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-4-17-12(16)10-7-9(5-6-11(10)14)15-13(19)18-8(2)3/h5-8H,4H2,1-3H3,(H,15,19).
What are the key properties of ethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
ethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate has a molecular weight of 301.80 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate is sourced from PubChem (CID 3001521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).