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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Related Compounds

N'-cyclopropyl-N'-(3-methyl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
CID 65268016
N'-cyclobutyl-N'-(3-methyl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
CID 102874524
N-(2-chloroethyl)-N-cyclopropyl-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65277332
N-(2-bromoethyl)-N-cyclopropyl-2,6-dimethylpyrimidin-4-amine
CID 80668097
N-(2-bromoethyl)-N-cyclobutyl-1,2,4-thiadiazol-5-amine
CID 102871525
N-(cyclobutylmethyl)-N,3-dimethyl-1,2,4-thiadiazol-5-amine
CID 126857213
1-N,4-N-dimethyl-4-N-(3-methyl-1,2,4-thiadiazol-5-yl)cyclohexane-1,4-diamine
CID 79111027
2-[cyclopropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305662
N'-(2-aminoethyl)-N'-(3-methyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
CID 65273343
N-(2-chloroethyl)-N-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 102871748
3-methyl-N-(piperidin-4-ylmethyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 79719273
2-[cyclopentyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethanol
CID 65275448

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).