methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate

C9H8BrFN2O3S — CID 169359081

IUPACmethyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate
SMILESCOC(=O)c1c(O)c(NC(N)=S)cc(Br)c1F
InChIInChI=1S/C9H8BrFN2O3S/c1-16-8(15)5-6(11)3(10)2-4(7(5)14)13-9(12)17/h2,14H,1H3,(H3,12,13,17)
InChIKeyAVFUMMGEMPCMPO-UHFFFAOYSA-N
MW323.14 g/mol
LogP1.74
Rot. Bonds2

About methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate

methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate (PubChem CID 169359081) has the molecular formula C9H8BrFN2O3S and a molecular weight of 323.14 g/mol. Its IUPAC name is methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate
PubChem CID169359081
Molecular FormulaC9H8BrFN2O3S
Molecular Weight323.14 g/mol
Exact Mass321.94
IUPAC Namemethyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate
SMILESCOC(=O)c1c(O)c(NC(N)=S)cc(Br)c1F
InChIInChI=1S/C9H8BrFN2O3S/c1-16-8(15)5-6(11)3(10)2-4(7(5)14)13-9(12)17/h2,14H,1H3,(H3,12,13,17)
InChIKeyAVFUMMGEMPCMPO-UHFFFAOYSA-N
XLogP1.74
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate?
The IUPAC name of methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate (CID 169359081) is methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate.
What is the SMILES notation for methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate?
The canonical SMILES for methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate is COC(=O)c1c(O)c(NC(N)=S)cc(Br)c1F.
What is the InChIKey of methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate?
The InChIKey is AVFUMMGEMPCMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2O3S/c1-16-8(15)5-6(11)3(10)2-4(7(5)14)13-9(12)17/h2,14H,1H3,(H3,12,13,17).
What are the key properties of methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate?
methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate has a molecular weight of 323.14 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate is sourced from PubChem (CID 169359081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).