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

C10H18BrN3S — CID 80680312

IUPACN-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine
SMILESCCC(CC)N(CCBr)c1nnc(C)s1
InChIInChI=1S/C10H18BrN3S/c1-4-9(5-2)14(7-6-11)10-13-12-8(3)15-10/h9H,4-7H2,1-3H3
InChIKeyVBCJBQAWEPYCIJ-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.24
Rot. Bonds6

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

N-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine (PubChem CID 80680312) has the molecular formula C10H18BrN3S and a molecular weight of 292.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine
PubChem CID80680312
Molecular FormulaC10H18BrN3S
Molecular Weight292.25 g/mol
Exact Mass291.04
IUPAC NameN-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine
SMILESCCC(CC)N(CCBr)c1nnc(C)s1
InChIInChI=1S/C10H18BrN3S/c1-4-9(5-2)14(7-6-11)10-13-12-8(3)15-10/h9H,4-7H2,1-3H3
InChIKeyVBCJBQAWEPYCIJ-UHFFFAOYSA-N
XLogP3.24
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.24
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)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine (CID 80680312) is N-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine is CCC(CC)N(CCBr)c1nnc(C)s1.
What is the InChIKey of N-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is VBCJBQAWEPYCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3S/c1-4-9(5-2)14(7-6-11)10-13-12-8(3)15-10/h9H,4-7H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine?
N-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 292.25 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80680312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).