methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate

C14H19FN2O2S — CID 8658166

IUPACmethyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)Nc1ccccc1F
InChIInChI=1S/C14H19FN2O2S/c1-19-13(18)9-3-2-6-10-16-14(20)17-12-8-5-4-7-11(12)15/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,16,17,20)
InChIKeyCRBBESNRYCSORW-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.85
Rot. Bonds7

About methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate

methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate (PubChem CID 8658166) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
PubChem CID8658166
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Namemethyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)Nc1ccccc1F
InChIInChI=1S/C14H19FN2O2S/c1-19-13(18)9-3-2-6-10-16-14(20)17-12-8-5-4-7-11(12)15/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,16,17,20)
InChIKeyCRBBESNRYCSORW-UHFFFAOYSA-N
XLogP2.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.85
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-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate
CID 9053459
methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
CID 3381039
methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate
CID 8618429
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate
CID 8669515
methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate
CID 3761063
methyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]pentanoate
CID 60591384
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
methyl 5-[[2-(benzylamino)benzoyl]amino]pentanoate
CID 75436256
methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate
CID 9053552
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate (CID 8658166) is methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)Nc1ccccc1F.
What is the InChIKey of methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate?
The InChIKey is CRBBESNRYCSORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-19-13(18)9-3-2-6-10-16-14(20)17-12-8-5-4-7-11(12)15/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,16,17,20).
What are the key properties of methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate?
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate has a molecular weight of 298.38 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate is sourced from PubChem (CID 8658166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).