methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate

C15H22N2O2S — CID 133184077

IUPACmethyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
SMILESCCCC(C)NC(=S)Nc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C15H22N2O2S/c1-5-6-11(3)16-15(20)17-13-9-12(14(18)19-4)8-7-10(13)2/h7-9,11H,5-6H2,1-4H3,(H2,16,17,20)
InChIKeyQCXQVWSXSWAHNU-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.26
Rot. Bonds5

About methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate

methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate (PubChem CID 133184077) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
PubChem CID133184077
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Namemethyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
SMILESCCCC(C)NC(=S)Nc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C15H22N2O2S/c1-5-6-11(3)16-15(20)17-13-9-12(14(18)19-4)8-7-10(13)2/h7-9,11H,5-6H2,1-4H3,(H2,16,17,20)
InChIKeyQCXQVWSXSWAHNU-UHFFFAOYSA-N
XLogP3.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
CID 100594655
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
CID 100729629
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
CID 133218117
methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride
CID 119265257
ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate
CID 100752691
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428
methyl 4-methyl-3-(octan-2-ylamino)benzoate
CID 43680521
methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate
CID 7920421

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate?
The IUPAC name of methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate (CID 133184077) is methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate is CCCC(C)NC(=S)Nc1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate?
The InChIKey is QCXQVWSXSWAHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-5-6-11(3)16-15(20)17-13-9-12(14(18)19-4)8-7-10(13)2/h7-9,11H,5-6H2,1-4H3,(H2,16,17,20).
What are the key properties of methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate?
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate has a molecular weight of 294.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate is sourced from PubChem (CID 133184077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).