propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate

C17H16ClNO2S — CID 3000973

IUPACpropan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate
SMILESCC(C)OC(=O)c1cc(NC(=S)c2ccccc2)ccc1Cl
InChIInChI=1S/C17H16ClNO2S/c1-11(2)21-17(20)14-10-13(8-9-15(14)18)19-16(22)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,22)
InChIKeyOFACSEGHKGHBNB-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.69
Rot. Bonds4

About propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate

propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate (PubChem CID 3000973) has the molecular formula C17H16ClNO2S and a molecular weight of 333.84 g/mol. Its IUPAC name is propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate
PubChem CID3000973
Molecular FormulaC17H16ClNO2S
Molecular Weight333.84 g/mol
Exact Mass333.06
IUPAC Namepropan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate
SMILESCC(C)OC(=O)c1cc(NC(=S)c2ccccc2)ccc1Cl
InChIInChI=1S/C17H16ClNO2S/c1-11(2)21-17(20)14-10-13(8-9-15(14)18)19-16(22)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,22)
InChIKeyOFACSEGHKGHBNB-UHFFFAOYSA-N
XLogP4.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate?
The IUPAC name of propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate (CID 3000973) is propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate.
What is the SMILES notation for propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate?
The canonical SMILES for propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate is CC(C)OC(=O)c1cc(NC(=S)c2ccccc2)ccc1Cl.
What is the InChIKey of propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate?
The InChIKey is OFACSEGHKGHBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2S/c1-11(2)21-17(20)14-10-13(8-9-15(14)18)19-16(22)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,22).
What are the key properties of propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate?
propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate has a molecular weight of 333.84 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate is sourced from PubChem (CID 3000973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).