methyl 3-(butylcarbamothioylamino)benzoate

C13H18N2O2S — CID 17265371

IUPACmethyl 3-(butylcarbamothioylamino)benzoate
SMILESCCCCNC(=S)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H18N2O2S/c1-3-4-8-14-13(18)15-11-7-5-6-10(9-11)12(16)17-2/h5-7,9H,3-4,8H2,1-2H3,(H2,14,15,18)
InChIKeyJOAVSUYWZLGPLG-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.56
Rot. Bonds5

About methyl 3-(butylcarbamothioylamino)benzoate

methyl 3-(butylcarbamothioylamino)benzoate (PubChem CID 17265371) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl 3-(butylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(butylcarbamothioylamino)benzoate
PubChem CID17265371
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl 3-(butylcarbamothioylamino)benzoate
SMILESCCCCNC(=S)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H18N2O2S/c1-3-4-8-14-13(18)15-11-7-5-6-10(9-11)12(16)17-2/h5-7,9H,3-4,8H2,1-2H3,(H2,14,15,18)
InChIKeyJOAVSUYWZLGPLG-UHFFFAOYSA-N
XLogP2.56
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3-acetylphenyl)-3-heptylthiourea
CID 19650862
methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate
CID 100702870
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
CID 100700651
methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109145173
methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108971120
1-(3-acetylphenyl)-3-propylthiourea
CID 8626664
methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate
CID 100709472
methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100664991
methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102052
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butylcarbamothioylamino)benzoate?
The IUPAC name of methyl 3-(butylcarbamothioylamino)benzoate (CID 17265371) is methyl 3-(butylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 3-(butylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 3-(butylcarbamothioylamino)benzoate is CCCCNC(=S)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(butylcarbamothioylamino)benzoate?
The InChIKey is JOAVSUYWZLGPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-4-8-14-13(18)15-11-7-5-6-10(9-11)12(16)17-2/h5-7,9H,3-4,8H2,1-2H3,(H2,14,15,18).
What are the key properties of methyl 3-(butylcarbamothioylamino)benzoate?
methyl 3-(butylcarbamothioylamino)benzoate has a molecular weight of 266.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(butylcarbamothioylamino)benzoate is sourced from PubChem (CID 17265371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).