2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate

C20H24ClNO3S — CID 3000901

IUPAC2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C(C)C)C(C)C)c1
InChIInChI=1S/C20H24ClNO3S/c1-11(2)18(12(3)4)25-20(23)16-10-14(6-7-17(16)21)22-19(26)15-8-9-24-13(15)5/h6-12,18H,1-5H3,(H,22,26)
InChIKeyWAKNHAAZJSALOV-UHFFFAOYSA-N
MW393.94 g/mol
LogP5.87
Rot. Bonds6

About 2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate

2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (PubChem CID 3000901) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
PubChem CID3000901
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC Name2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C(C)C)C(C)C)c1
InChIInChI=1S/C20H24ClNO3S/c1-11(2)18(12(3)4)25-20(23)16-10-14(6-7-17(16)21)22-19(26)15-8-9-24-13(15)5/h6-12,18H,1-5H3,(H,22,26)
InChIKeyWAKNHAAZJSALOV-UHFFFAOYSA-N
XLogP5.87
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.94
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The IUPAC name of 2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (CID 3000901) is 2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate is Cc1occc1C(=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-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The InChIKey is WAKNHAAZJSALOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3S/c1-11(2)18(12(3)4)25-20(23)16-10-14(6-7-17(16)21)22-19(26)15-8-9-24-13(15)5/h6-12,18H,1-5H3,(H,22,26).
What are the key properties of 2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate has a molecular weight of 393.94 g/mol, XLogP of 5.87, 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-[(2-methylfuran-3-carbothioyl)amino]benzoate is sourced from PubChem (CID 3000901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).