tert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate

C18H20ClNO4S — CID 3000983

IUPACtert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H20ClNO4S/c1-11-13(7-8-22-11)17(25)20-12-5-6-14(19)15(9-12)23-10-16(21)24-18(2,3)4/h5-9H,10H2,1-4H3,(H,20,25)
InChIKeyMXWANWXCDBGYTQ-UHFFFAOYSA-N
MW381.88 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate

tert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate (PubChem CID 3000983) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is tert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate
PubChem CID3000983
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Nametert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H20ClNO4S/c1-11-13(7-8-22-11)17(25)20-12-5-6-14(19)15(9-12)23-10-16(21)24-18(2,3)4/h5-9H,10H2,1-4H3,(H,20,25)
InChIKeyMXWANWXCDBGYTQ-UHFFFAOYSA-N
XLogP4.75
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

UC-781
CID 3000926
3-Furancarbothioamide, N-(4-chloro-3-(3-methylbutoxy)phenyl)-2-methyl-
CID 3000899
3-Furancarbothioamide, N-(4-chloro-3-(2,2-dimethylpropoxy)phenyl)-2-methyl-
CID 3000936
3-Furancarbothioamide, N-(3-(2-butenyloxy)-4-chlorophenyl)-2-methyl-
CID 6451036
Carbonic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)phenyl 1-methylethyl ester
CID 3000887
3-Furancarbothioamide, N-(4-chloro-3-(cyclohexyloxy)phenyl)-2-methyl-
CID 3000929
3-Furancarbothioamide, N-(4-chloro-3-(2-propynyloxy)phenyl)-2-methyl-
CID 3000931
Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, 1,1-dimethyl-2-propenyl ester
CID 3000977
N-[4-chloro-3-[(2-fluorophenyl)methoxy]phenyl]-2-methylfuran-3-carbothioamide
CID 9864435
Tert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
CID 3004263
N-[4-chloro-3-(3-methyl-2-butenyloxy)phenyl]-2-methyl-3-furancarboxamide
CID 471850
N-(4-chloro-3-isopentyloxy-phenyl)-2-methyl-furan-3-carboxamide
CID 471855

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate (CID 3000983) is tert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate is Cc1occc1C(=S)Nc1ccc(Cl)c(OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate?
The InChIKey is MXWANWXCDBGYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-11-13(7-8-22-11)17(25)20-12-5-6-14(19)15(9-12)23-10-16(21)24-18(2,3)4/h5-9H,10H2,1-4H3,(H,20,25).
What are the key properties of tert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate?
tert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate has a molecular weight of 381.88 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenoxy]acetate is sourced from PubChem (CID 3000983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).