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

C11H14BrN3S2 — CID 104739552

IUPACN-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NCc2sccc2Br)s1
InChIInChI=1S/C11H14BrN3S2/c1-7(2)5-10-14-15-11(17-10)13-6-9-8(12)3-4-16-9/h3-4,7H,5-6H2,1-2H3,(H,13,15)
InChIKeyZERQWNVOAWMYLG-UHFFFAOYSA-N
MW332.29 g/mol
LogP4.17
Rot. Bonds5

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

N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 104739552) has the molecular formula C11H14BrN3S2 and a molecular weight of 332.29 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID104739552
Molecular FormulaC11H14BrN3S2
Molecular Weight332.29 g/mol
Exact Mass330.98
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NCc2sccc2Br)s1
InChIInChI=1S/C11H14BrN3S2/c1-7(2)5-10-14-15-11(17-10)13-6-9-8(12)3-4-16-9/h3-4,7H,5-6H2,1-2H3,(H,13,15)
InChIKeyZERQWNVOAWMYLG-UHFFFAOYSA-N
XLogP4.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 106260929
4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol
CID 106260111
5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103934075
N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926045
6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]pyridin-3-ol
CID 106260766
N-[(2,3-dichlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260574
N-[(4-chloro-2-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106261154
N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260519
2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 106260333
N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103934047
N-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine
CID 86801647
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103934052

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 104739552) is N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is CC(C)Cc1nnc(NCc2sccc2Br)s1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ZERQWNVOAWMYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3S2/c1-7(2)5-10-14-15-11(17-10)13-6-9-8(12)3-4-16-9/h3-4,7H,5-6H2,1-2H3,(H,13,15).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 332.29 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 104739552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).