2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate

C17H18ClNO3S — CID 3000903

IUPAC2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OCC(C)C)c1
InChIInChI=1S/C17H18ClNO3S/c1-10(2)9-22-17(20)14-8-12(4-5-15(14)18)19-16(23)13-6-7-21-11(13)3/h4-8,10H,9H2,1-3H3,(H,19,23)
InChIKeyRAVQXTOXTZWMKS-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.84
Rot. Bonds5

About 2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate

2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (PubChem CID 3000903) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
PubChem CID3000903
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OCC(C)C)c1
InChIInChI=1S/C17H18ClNO3S/c1-10(2)9-22-17(20)14-8-12(4-5-15(14)18)19-16(23)13-6-7-21-11(13)3/h4-8,10H,9H2,1-3H3,(H,19,23)
InChIKeyRAVQXTOXTZWMKS-UHFFFAOYSA-N
XLogP4.84
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.84
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-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The IUPAC name of 2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (CID 3000903) is 2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.
What is the SMILES notation for 2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The canonical SMILES for 2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate is Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OCC(C)C)c1.
What is the InChIKey of 2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The InChIKey is RAVQXTOXTZWMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-10(2)9-22-17(20)14-8-12(4-5-15(14)18)19-16(23)13-6-7-21-11(13)3/h4-8,10H,9H2,1-3H3,(H,19,23).
What are the key properties of 2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate has a molecular weight of 351.86 g/mol, XLogP of 4.84, 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-[(2-methylfuran-3-carbothioyl)amino]benzoate is sourced from PubChem (CID 3000903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).