propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate

C17H18ClNO3S — CID 3000992

IUPACpropan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate
SMILESCc1coc(C)c1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1
InChIInChI=1S/C17H18ClNO3S/c1-9(2)22-17(20)13-7-12(5-6-14(13)18)19-16(23)15-10(3)8-21-11(15)4/h5-9H,1-4H3,(H,19,23)
InChIKeySLLNTNIYGWSEOC-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.90
Rot. Bonds4

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

propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate (PubChem CID 3000992) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate
PubChem CID3000992
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Namepropan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate
SMILESCc1coc(C)c1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1
InChIInChI=1S/C17H18ClNO3S/c1-9(2)22-17(20)13-7-12(5-6-14(13)18)19-16(23)15-10(3)8-21-11(15)4/h5-9H,1-4H3,(H,19,23)
InChIKeySLLNTNIYGWSEOC-UHFFFAOYSA-N
XLogP4.90
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate
CID 3005976
propan-2-yl 5-[(2-bromobenzoyl)amino]-2-chlorobenzoate
CID 507322
propan-2-yl 2-chloro-5-[[2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]acetyl]amino]benzoate
CID 50974626
propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate
CID 57044523
2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
CID 3001535
2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate
CID 3000888
2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
CID 3000977
propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate
CID 3001527
propan-2-yl 2-chloro-5-fluorobenzoate
CID 130658316
methyl 2-chloro-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 34159016
methyl 2-chloro-5-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 34159022
methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215286

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate (CID 3000992) is propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate is Cc1coc(C)c1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate?
The InChIKey is SLLNTNIYGWSEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-9(2)22-17(20)13-7-12(5-6-14(13)18)19-16(23)15-10(3)8-21-11(15)4/h5-9H,1-4H3,(H,19,23).
What are the key properties of propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate?
propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate has a molecular weight of 351.86 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate is sourced from PubChem (CID 3000992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).