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

C9H16BrN3S — CID 80669751

IUPACN-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCCCCN(CCBr)c1nnc(C)s1
InChIInChI=1S/C9H16BrN3S/c1-3-4-6-13(7-5-10)9-12-11-8(2)14-9/h3-7H2,1-2H3
InChIKeyOMJBVQSYHBYYEK-UHFFFAOYSA-N
MW278.22 g/mol
LogP2.85
Rot. Bonds6

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

N-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 80669751) has the molecular formula C9H16BrN3S and a molecular weight of 278.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID80669751
Molecular FormulaC9H16BrN3S
Molecular Weight278.22 g/mol
Exact Mass277.02
IUPAC NameN-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCCCCN(CCBr)c1nnc(C)s1
InChIInChI=1S/C9H16BrN3S/c1-3-4-6-13(7-5-10)9-12-11-8(2)14-9/h3-7H2,1-2H3
InChIKeyOMJBVQSYHBYYEK-UHFFFAOYSA-N
XLogP2.85
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 52.85
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-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine
CID 107489472
N-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine
CID 80680312
2-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethanol
CID 65208612
N-(2-bromoethyl)-N-butyl-5-methylpyrimidin-2-amine
CID 80669848
2,2-dimethyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-propylpropane-1,3-diamine
CID 79661792
N-(2-bromoethyl)-N-butyl-5-methylpyridazin-3-amine
CID 106550679
N-[(2-aminophenyl)methyl]-5-methyl-N-propyl-1,3,4-thiadiazol-2-amine
CID 65208881
N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494235
N-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine
CID 114203373
5-bromo-N-(2-bromoethyl)-N-butylpyridin-2-amine
CID 80669398
N-ethyl-N'-methyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine
CID 65208285
2-[butyl(ethyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115423388

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine (CID 80669751) is N-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine is CCCCN(CCBr)c1nnc(C)s1.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is OMJBVQSYHBYYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3S/c1-3-4-6-13(7-5-10)9-12-11-8(2)14-9/h3-7H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine?
N-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 278.22 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80669751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).