ethyl 5-(carbamothioylamino)-2-fluorobenzoate

C10H11FN2O2S — CID 169356235

IUPACethyl 5-(carbamothioylamino)-2-fluorobenzoate
SMILESCCOC(=O)c1cc(NC(N)=S)ccc1F
InChIInChI=1S/C10H11FN2O2S/c1-2-15-9(14)7-5-6(13-10(12)16)3-4-8(7)11/h3-5H,2H2,1H3,(H3,12,13,16)
InChIKeyRJVVPGNFISXRBG-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.66
Rot. Bonds3

About ethyl 5-(carbamothioylamino)-2-fluorobenzoate

ethyl 5-(carbamothioylamino)-2-fluorobenzoate (PubChem CID 169356235) has the molecular formula C10H11FN2O2S and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 5-(carbamothioylamino)-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 5-(carbamothioylamino)-2-fluorobenzoate
PubChem CID169356235
Molecular FormulaC10H11FN2O2S
Molecular Weight242.27 g/mol
Exact Mass242.05
IUPAC Nameethyl 5-(carbamothioylamino)-2-fluorobenzoate
SMILESCCOC(=O)c1cc(NC(N)=S)ccc1F
InChIInChI=1S/C10H11FN2O2S/c1-2-15-9(14)7-5-6(13-10(12)16)3-4-8(7)11/h3-5H,2H2,1H3,(H3,12,13,16)
InChIKeyRJVVPGNFISXRBG-UHFFFAOYSA-N
XLogP1.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.66
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 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate
CID 34505734
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
CID 55057586
ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
(3-fluoro-4-methylphenyl)thiourea
CID 7131234
N-(3-carbamothioyl-4-fluorophenyl)pentanamide
CID 62316646
but-2-enyl 5-acetamido-2-fluorobenzoate
CID 76868997
3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea
CID 79160236
2-fluoro-5-(propylcarbamoylamino)benzamide
CID 47203145
tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22981230

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(carbamothioylamino)-2-fluorobenzoate?
The IUPAC name of ethyl 5-(carbamothioylamino)-2-fluorobenzoate (CID 169356235) is ethyl 5-(carbamothioylamino)-2-fluorobenzoate.
What is the SMILES notation for ethyl 5-(carbamothioylamino)-2-fluorobenzoate?
The canonical SMILES for ethyl 5-(carbamothioylamino)-2-fluorobenzoate is CCOC(=O)c1cc(NC(N)=S)ccc1F.
What is the InChIKey of ethyl 5-(carbamothioylamino)-2-fluorobenzoate?
The InChIKey is RJVVPGNFISXRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2S/c1-2-15-9(14)7-5-6(13-10(12)16)3-4-8(7)11/h3-5H,2H2,1H3,(H3,12,13,16).
What are the key properties of ethyl 5-(carbamothioylamino)-2-fluorobenzoate?
ethyl 5-(carbamothioylamino)-2-fluorobenzoate has a molecular weight of 242.27 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(carbamothioylamino)-2-fluorobenzoate is sourced from PubChem (CID 169356235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).