methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate

C13H17FN2O2S — CID 9053745

IUPACmethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O2S/c1-18-12(17)3-2-8-15-13(19)16-9-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H2,15,16,19)
InChIKeyLCGNQSZNWCFZPY-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.74
Rot. Bonds6

About methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate

methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate (PubChem CID 9053745) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate
PubChem CID9053745
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Namemethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O2S/c1-18-12(17)3-2-8-15-13(19)16-9-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H2,15,16,19)
InChIKeyLCGNQSZNWCFZPY-UHFFFAOYSA-N
XLogP1.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.74
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

methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate
CID 9053736
methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate
CID 8767975
1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea
CID 17283317
methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate
CID 9053459
2-[(4-fluorophenyl)methylamino]ethyl pentanoate
CID 82533215
ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate
CID 3282631
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
CID 8658166
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
methyl 4-[4-(4-fluorobenzoyl)phenyl]butanoate
CID 10756621
methyl 5-[(4-methoxyphenyl)methylcarbamoylamino]pentanoate
CID 60591566
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate
CID 55734617

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate?
The IUPAC name of methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate (CID 9053745) is methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate?
The canonical SMILES for methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate is COC(=O)CCCNC(=S)NCc1ccc(F)cc1.
What is the InChIKey of methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate?
The InChIKey is LCGNQSZNWCFZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-18-12(17)3-2-8-15-13(19)16-9-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H2,15,16,19).
What are the key properties of methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate?
methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate has a molecular weight of 284.36 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate is sourced from PubChem (CID 9053745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).