ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate

C15H22N2O2S — CID 100582113

IUPACethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NC(C)(C)C)c1
InChIInChI=1S/C15H22N2O2S/c1-6-19-13(18)11-8-7-10(2)12(9-11)16-14(20)17-15(3,4)5/h7-9H,6H2,1-5H3,(H2,16,17,20)
InChIKeyQQNAVJJQKPQTBR-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.26
Rot. Bonds3

About ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate

ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate (PubChem CID 100582113) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
PubChem CID100582113
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nameethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NC(C)(C)C)c1
InChIInChI=1S/C15H22N2O2S/c1-6-19-13(18)11-8-7-10(2)12(9-11)16-14(20)17-15(3,4)5/h7-9H,6H2,1-5H3,(H2,16,17,20)
InChIKeyQQNAVJJQKPQTBR-UHFFFAOYSA-N
XLogP3.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.26
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

ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
CID 100639048
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133216979
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
ethyl 3-[[2-(4-ethylphenyl)acetyl]amino]-4-methylbenzoate
CID 100545556
ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate
CID 100752691
ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
CID 100753438
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100748188
ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133154998

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate?
The IUPAC name of ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate (CID 100582113) is ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate.
What is the SMILES notation for ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate?
The canonical SMILES for ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=S)NC(C)(C)C)c1.
What is the InChIKey of ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate?
The InChIKey is QQNAVJJQKPQTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-6-19-13(18)11-8-7-10(2)12(9-11)16-14(20)17-15(3,4)5/h7-9H,6H2,1-5H3,(H2,16,17,20).
What are the key properties of ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate?
ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate has a molecular weight of 294.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate is sourced from PubChem (CID 100582113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).