N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine

C11H12BrN3S — CID 80675397

IUPACN-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine
SMILESBrCCN(Cc1ccccc1)c1nncs1
InChIInChI=1S/C11H12BrN3S/c12-6-7-15(11-14-13-9-16-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyHCLRQNFDFQPMKE-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.94
Rot. Bonds5

About N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine

N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 80675397) has the molecular formula C11H12BrN3S and a molecular weight of 298.21 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine
PubChem CID80675397
Molecular FormulaC11H12BrN3S
Molecular Weight298.21 g/mol
Exact Mass296.99
IUPAC NameN-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine
SMILESBrCCN(Cc1ccccc1)c1nncs1
InChIInChI=1S/C11H12BrN3S/c12-6-7-15(11-14-13-9-16-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyHCLRQNFDFQPMKE-UHFFFAOYSA-N
XLogP2.94
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine
CID 80674189
N-benzyl-N-pyridin-2-yl-1,3,4-thiadiazol-2-amine
CID 141425890
N-benzyl-N-(2-bromoethyl)-5-methylpyridazin-3-amine
CID 106550689
N-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine
CID 80674289
N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine
CID 80675179
N-benzyl-N-(2-bromoethyl)-3-fluoropyridin-2-amine
CID 80675173
2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 114450050
N-benzyl-N-(2-bromoethyl)pyrido[2,3-b]pyrazin-6-amine
CID 80674401
N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline
CID 80675061
N-benzyl-3-bromo-N-(3-bromopropyl)propan-1-amine
CID 23242798
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928
ethane;2-phenyl-1,3,4-thiadiazole
CID 142010140

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine (CID 80675397) is N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine is BrCCN(Cc1ccccc1)c1nncs1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is HCLRQNFDFQPMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3S/c12-6-7-15(11-14-13-9-16-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2.
What are the key properties of N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine?
N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 298.21 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80675397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).