5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide

C11H13BrN2O3S — CID 2927786

IUPAC5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide
SMILESO=C(NC(=S)NCC1CCCO1)c1ccc(Br)o1
InChIInChI=1S/C11H13BrN2O3S/c12-9-4-3-8(17-9)10(15)14-11(18)13-6-7-2-1-5-16-7/h3-4,7H,1-2,5-6H2,(H2,13,14,15,18)
InChIKeyVXHMSMKPOKWEBN-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.83
Rot. Bonds3

About 5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide

5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide (PubChem CID 2927786) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide
PubChem CID2927786
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide
SMILESO=C(NC(=S)NCC1CCCO1)c1ccc(Br)o1
InChIInChI=1S/C11H13BrN2O3S/c12-9-4-3-8(17-9)10(15)14-11(18)13-6-7-2-1-5-16-7/h3-4,7H,1-2,5-6H2,(H2,13,14,15,18)
InChIKeyVXHMSMKPOKWEBN-UHFFFAOYSA-N
XLogP1.83
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide (CID 2927786) is 5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide is O=C(NC(=S)NCC1CCCO1)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide?
The InChIKey is VXHMSMKPOKWEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c12-9-4-3-8(17-9)10(15)14-11(18)13-6-7-2-1-5-16-7/h3-4,7H,1-2,5-6H2,(H2,13,14,15,18).
What are the key properties of 5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide?
5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide has a molecular weight of 333.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(oxolan-2-ylmethylcarbamothioyl)furan-2-carboxamide is sourced from PubChem (CID 2927786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).