methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate

C14H20N2O2S — CID 100709472

IUPACmethyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate
SMILESCCC(C)(C)NC(=S)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H20N2O2S/c1-5-14(2,3)16-13(19)15-11-8-6-7-10(9-11)12(17)18-4/h6-9H,5H2,1-4H3,(H2,15,16,19)
InChIKeyIYERIJGRQMLUDF-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.95
Rot. Bonds4

About methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate

methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate (PubChem CID 100709472) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate
PubChem CID100709472
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Namemethyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate
SMILESCCC(C)(C)NC(=S)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H20N2O2S/c1-5-14(2,3)16-13(19)15-11-8-6-7-10(9-11)12(17)18-4/h6-9H,5H2,1-4H3,(H2,15,16,19)
InChIKeyIYERIJGRQMLUDF-UHFFFAOYSA-N
XLogP2.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate
CID 100634431
methyl 3-[[ethyl(methyl)carbamoyl]amino]benzoate
CID 78916676
methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate
CID 17188675
methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
CID 100714162
N-(2-methylbutan-2-yl)-3-(propanoylamino)benzamide
CID 17309747
methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate
CID 64679224
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate
CID 46627843
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate?
The IUPAC name of methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate (CID 100709472) is methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate is CCC(C)(C)NC(=S)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate?
The InChIKey is IYERIJGRQMLUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-5-14(2,3)16-13(19)15-11-8-6-7-10(9-11)12(17)18-4/h6-9H,5H2,1-4H3,(H2,15,16,19).
What are the key properties of methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate?
methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate has a molecular weight of 280.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate is sourced from PubChem (CID 100709472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).