N-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine

C8H12BrN3S — CID 80666803

IUPACN-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(N(CCBr)C2CC2)n1
InChIInChI=1S/C8H12BrN3S/c1-6-10-8(13-11-6)12(5-4-9)7-2-3-7/h7H,2-5H2,1H3
InChIKeyYXADUQDZPGLWFM-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.21
Rot. Bonds4

About N-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine

N-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 80666803) has the molecular formula C8H12BrN3S and a molecular weight of 262.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine
PubChem CID80666803
Molecular FormulaC8H12BrN3S
Molecular Weight262.18 g/mol
Exact Mass260.99
IUPAC NameN-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(N(CCBr)C2CC2)n1
InChIInChI=1S/C8H12BrN3S/c1-6-10-8(13-11-6)12(5-4-9)7-2-3-7/h7H,2-5H2,1H3
InChIKeyYXADUQDZPGLWFM-UHFFFAOYSA-N
XLogP2.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine (CID 80666803) is N-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine is Cc1nsc(N(CCBr)C2CC2)n1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is YXADUQDZPGLWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3S/c1-6-10-8(13-11-6)12(5-4-9)7-2-3-7/h7H,2-5H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine?
N-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 262.18 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopropyl-3-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 80666803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).