3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

C14H17BrN2O2S — CID 4027649

IUPAC3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESCc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1Br
InChIInChI=1S/C14H17BrN2O2S/c1-9-4-5-10(7-12(9)15)13(18)17-14(20)16-8-11-3-2-6-19-11/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,17,18,20)
InChIKeyGYFPNLKGCLBUDZ-UHFFFAOYSA-N
MW357.27 g/mol
LogP2.54
Rot. Bonds3

About 3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (PubChem CID 4027649) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
PubChem CID4027649
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Name3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESCc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1Br
InChIInChI=1S/C14H17BrN2O2S/c1-9-4-5-10(7-12(9)15)13(18)17-14(20)16-8-11-3-2-6-19-11/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,17,18,20)
InChIKeyGYFPNLKGCLBUDZ-UHFFFAOYSA-N
XLogP2.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 52.54
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
N,N-diallyl-N'-(3-bromo-4-methylbenzoyl)thiourea
CID 1791967
N-[(allylamino)carbonothioyl]-3-bromo-4-methylbenzamide
CID 2235302
2-bromo-N-{[(tetrahydro-2-furanylmethyl)amino]carbonothioyl}benzamide
CID 2908110
2-methyl-N-{[(tetrahydro-2-furanylmethyl)amino]carbonothioyl}benzamide
CID 2909102
2-fluoro-N-(((tetrahydrofuran-2-yl)methyl)carbamothioyl)benzamide
CID 2929792
4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 2908925
4-tert-butyl-N-{[(tetrahydro-2-furanylmethyl)amino]carbonothioyl}benzamide
CID 2947452
Benzamide, N-tetrahydrofurfuryl-2-bromo-
CID 532185
3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 2925575

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (CID 4027649) is 3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is Cc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The InChIKey is GYFPNLKGCLBUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-9-4-5-10(7-12(9)15)13(18)17-14(20)16-8-11-3-2-6-19-11/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,17,18,20).
What are the key properties of 3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide has a molecular weight of 357.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 4027649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).