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

C20H24ClNO2S2 — CID 3000898

IUPAC2,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate
SMILESCc1ccsc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C(C)C)C(C)C)c1
InChIInChI=1S/C20H24ClNO2S2/c1-11(2)17(12(3)4)24-20(23)15-10-14(6-7-16(15)21)22-19(25)18-13(5)8-9-26-18/h6-12,17H,1-5H3,(H,22,25)
InChIKeyQMPGAEJMXZSJEF-UHFFFAOYSA-N
MW410.00 g/mol
LogP6.33
Rot. Bonds6

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

2,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate (PubChem CID 3000898) has the molecular formula C20H24ClNO2S2 and a molecular weight of 410.00 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate
PubChem CID3000898
Molecular FormulaC20H24ClNO2S2
Molecular Weight410.00 g/mol
Exact Mass409.09
IUPAC Name2,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate
SMILESCc1ccsc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C(C)C)C(C)C)c1
InChIInChI=1S/C20H24ClNO2S2/c1-11(2)17(12(3)4)24-20(23)15-10-14(6-7-16(15)21)22-19(25)18-13(5)8-9-26-18/h6-12,17H,1-5H3,(H,22,25)
InChIKeyQMPGAEJMXZSJEF-UHFFFAOYSA-N
XLogP6.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.00
LogP ≤ 56.33
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 2,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate?
The IUPAC name of 2,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate (CID 3000898) is 2,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate is Cc1ccsc1C(=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-[(3-methylthiophene-2-carbothioyl)amino]benzoate?
The InChIKey is QMPGAEJMXZSJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO2S2/c1-11(2)17(12(3)4)24-20(23)15-10-14(6-7-16(15)21)22-19(25)18-13(5)8-9-26-18/h6-12,17H,1-5H3,(H,22,25).
What are the key properties of 2,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate?
2,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate has a molecular weight of 410.00 g/mol, XLogP of 6.33, 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-[(3-methylthiophene-2-carbothioyl)amino]benzoate is sourced from PubChem (CID 3000898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).