ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate

C15H22N2O3S — CID 100584212

IUPACethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCCOC)c(C)c1
InChIInChI=1S/C15H22N2O3S/c1-4-20-14(18)12-6-7-13(11(2)10-12)17-15(21)16-8-5-9-19-3/h6-7,10H,4-5,8-9H2,1-3H3,(H2,16,17,21)
InChIKeyFYJAFRCUZOWGQO-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.49
Rot. Bonds7

About ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate

ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate (PubChem CID 100584212) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
PubChem CID100584212
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nameethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCCOC)c(C)c1
InChIInChI=1S/C15H22N2O3S/c1-4-20-14(18)12-6-7-13(11(2)10-12)17-15(21)16-8-5-9-19-3/h6-7,10H,4-5,8-9H2,1-3H3,(H2,16,17,21)
InChIKeyFYJAFRCUZOWGQO-UHFFFAOYSA-N
XLogP2.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 100591857
ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate
CID 133216774
ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
CID 100591277
ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
CID 133216906
ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595852
ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
CID 4668305
ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate
CID 100675246
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
ethyl 4-[[2-(4-ethylphenyl)acetyl]amino]-3-methylbenzoate
CID 100658596
ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215252
1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 113218424

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate?
The IUPAC name of ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate (CID 100584212) is ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate.
What is the SMILES notation for ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate?
The canonical SMILES for ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate is CCOC(=O)c1ccc(NC(=S)NCCCOC)c(C)c1.
What is the InChIKey of ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate?
The InChIKey is FYJAFRCUZOWGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-4-20-14(18)12-6-7-13(11(2)10-12)17-15(21)16-8-5-9-19-3/h6-7,10H,4-5,8-9H2,1-3H3,(H2,16,17,21).
What are the key properties of ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate?
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate has a molecular weight of 310.42 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate is sourced from PubChem (CID 100584212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).