N-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide

C11H10BrN3OS — CID 114313133

IUPACN-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide
SMILESO=C(NCc1cccc(CBr)c1)c1cnns1
InChIInChI=1S/C11H10BrN3OS/c12-5-8-2-1-3-9(4-8)6-13-11(16)10-7-14-15-17-10/h1-4,7H,5-6H2,(H,13,16)
InChIKeyQYOSZTGMAVUUND-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.36
Rot. Bonds4

About N-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide

N-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide (PubChem CID 114313133) has the molecular formula C11H10BrN3OS and a molecular weight of 312.19 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide
PubChem CID114313133
Molecular FormulaC11H10BrN3OS
Molecular Weight312.19 g/mol
Exact Mass310.97
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide
SMILESO=C(NCc1cccc(CBr)c1)c1cnns1
InChIInChI=1S/C11H10BrN3OS/c12-5-8-2-1-3-9(4-8)6-13-11(16)10-7-14-15-17-10/h1-4,7H,5-6H2,(H,13,16)
InChIKeyQYOSZTGMAVUUND-UHFFFAOYSA-N
XLogP2.36
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide
CID 114313059
4-(bromomethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 107216600
N-[[3-(bromomethyl)phenyl]methyl]-3,5-difluorobenzamide
CID 114313062
N-[[3-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 114312955
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
CID 65215156
N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
CID 114313153
N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114313108
N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811324
N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
CID 107100164
N-[[3-(bromomethyl)phenyl]methyl]-2-fluoro-4-hydroxybenzamide
CID 107677678
N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide
CID 114312951
N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
CID 65215157

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide (CID 114313133) is N-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide is O=C(NCc1cccc(CBr)c1)c1cnns1.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide?
The InChIKey is QYOSZTGMAVUUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS/c12-5-8-2-1-3-9(4-8)6-13-11(16)10-7-14-15-17-10/h1-4,7H,5-6H2,(H,13,16).
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide?
N-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide has a molecular weight of 312.19 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(bromomethyl)phenyl]methyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 114313133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).