(5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate

C6H8BrN3OS — CID 65212303

IUPAC(5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate
SMILESN/N=C(/N)SCc1ccc(Br)o1
InChIInChI=1S/C6H8BrN3OS/c7-5-2-1-4(11-5)3-12-6(8)10-9/h1-2H,3,9H2,(H2,8,10)
InChIKeyPVROJCZDTNWOGJ-UHFFFAOYSA-N
MW250.12 g/mol
LogP1.46
Rot. Bonds2

About (5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate

(5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate (PubChem CID 65212303) has the molecular formula C6H8BrN3OS and a molecular weight of 250.12 g/mol. Its IUPAC name is (5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate
PubChem CID65212303
Molecular FormulaC6H8BrN3OS
Molecular Weight250.12 g/mol
Exact Mass248.96
IUPAC Name(5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate
SMILESN/N=C(/N)SCc1ccc(Br)o1
InChIInChI=1S/C6H8BrN3OS/c7-5-2-1-4(11-5)3-12-6(8)10-9/h1-2H,3,9H2,(H2,8,10)
InChIKeyPVROJCZDTNWOGJ-UHFFFAOYSA-N
XLogP1.46
TPSA77.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate (CID 65212303) is (5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate is N/N=C(/N)SCc1ccc(Br)o1.
What is the InChIKey of (5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate?
The InChIKey is PVROJCZDTNWOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3OS/c7-5-2-1-4(11-5)3-12-6(8)10-9/h1-2H,3,9H2,(H2,8,10).
What are the key properties of (5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate?
(5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate has a molecular weight of 250.12 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 65212303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).