N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine

C11H14BrN3S2 — CID 65274045

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCc2cc(Br)cs2)n1
InChIInChI=1S/C11H14BrN3S2/c1-11(2,3)9-14-10(17-15-9)13-5-8-4-7(12)6-16-8/h4,6H,5H2,1-3H3,(H,13,14,15)
InChIKeyZOKLSYFIOABSFN-UHFFFAOYSA-N
MW332.29 g/mol
LogP4.27
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine

N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine (PubChem CID 65274045) has the molecular formula C11H14BrN3S2 and a molecular weight of 332.29 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
PubChem CID65274045
Molecular FormulaC11H14BrN3S2
Molecular Weight332.29 g/mol
Exact Mass330.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCc2cc(Br)cs2)n1
InChIInChI=1S/C11H14BrN3S2/c1-11(2,3)9-14-10(17-15-9)13-5-8-4-7(12)6-16-8/h4,6H,5H2,1-3H3,(H,13,14,15)
InChIKeyZOKLSYFIOABSFN-UHFFFAOYSA-N
XLogP4.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 65168951
N-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 115912801
2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379538
3-tert-butyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 104952788
3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 104952782
N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
CID 106049003
5-N-[(4-methylthiophen-2-yl)methyl]-1,2,4-thiadiazole-3,5-diamine
CID 130718284
N-[(4-bromothiophen-2-yl)methyl]-5-ethyl-1,3-thiazol-2-amine
CID 104599797
3-tert-butyl-N-(pyridin-2-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 65271142
N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine
CID 113292960
3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65270918
N'-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-methylethane-1,2-diamine
CID 65276265

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine (CID 65274045) is N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NCc2cc(Br)cs2)n1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
The InChIKey is ZOKLSYFIOABSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3S2/c1-11(2,3)9-14-10(17-15-9)13-5-8-4-7(12)6-16-8/h4,6H,5H2,1-3H3,(H,13,14,15).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine has a molecular weight of 332.29 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65274045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).