2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

C13H15BrN2O2S — CID 2908110

IUPAC2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCC1CCCO1)c1ccccc1Br
InChIInChI=1S/C13H15BrN2O2S/c14-11-6-2-1-5-10(11)12(17)16-13(19)15-8-9-4-3-7-18-9/h1-2,5-6,9H,3-4,7-8H2,(H2,15,16,17,19)
InChIKeyNYSOIOJEFQBFTE-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.23
Rot. Bonds3

About 2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (PubChem CID 2908110) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
PubChem CID2908110
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCC1CCCO1)c1ccccc1Br
InChIInChI=1S/C13H15BrN2O2S/c14-11-6-2-1-5-10(11)12(17)16-13(19)15-8-9-4-3-7-18-9/h1-2,5-6,9H,3-4,7-8H2,(H2,15,16,17,19)
InChIKeyNYSOIOJEFQBFTE-UHFFFAOYSA-N
XLogP2.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.23
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

Benzamide, N-tetrahydrofurfuryl-3-bromo-
CID 531994
N-Benzoyl-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2909272
2-bromo-N-({[2-(4-morpholinyl)ethyl]amino}carbonothioyl)benzamide
CID 1324089
2-bromo-N-[(butylamino)carbonothioyl]benzamide
CID 1581363
2-methyl-N-{[(tetrahydro-2-furanylmethyl)amino]carbonothioyl}benzamide
CID 2909102
2-fluoro-N-(((tetrahydrofuran-2-yl)methyl)carbamothioyl)benzamide
CID 2929792
3-bromo-4-methyl-N-[(2-oxolanylmethylamino)-sulfanylidenemethyl]benzamide
CID 4027649
4-bromo-N-{[3-(morpholin-4-yl)propyl]carbamothioyl}benzamide
CID 1984887
2-bromo-N-(cyclopentylcarbamothioyl)benzamide
CID 833874
4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 2908925
4-bromo-N-(oxolan-2-ylmethyl)benzamide
CID 532149
Benzamide, N-tetrahydrofurfuryl-2-bromo-
CID 532185

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (CID 2908110) is 2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is O=C(NC(=S)NCC1CCCO1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The InChIKey is NYSOIOJEFQBFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c14-11-6-2-1-5-10(11)12(17)16-13(19)15-8-9-4-3-7-18-9/h1-2,5-6,9H,3-4,7-8H2,(H2,15,16,17,19).
What are the key properties of 2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide has a molecular weight of 343.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 2908110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).