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

C8H5BrF3N3S2 — CID 115912801

IUPACN-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCc2cc(Br)cs2)s1
InChIInChI=1S/C8H5BrF3N3S2/c9-4-1-5(16-3-4)2-13-7-15-14-6(17-7)8(10,11)12/h1,3H,2H2,(H,13,15)
InChIKeyMTZMVASYTNYBSC-UHFFFAOYSA-N
MW344.18 g/mol
LogP3.99
Rot. Bonds3

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

N-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 115912801) has the molecular formula C8H5BrF3N3S2 and a molecular weight of 344.18 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID115912801
Molecular FormulaC8H5BrF3N3S2
Molecular Weight344.18 g/mol
Exact Mass342.91
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCc2cc(Br)cs2)s1
InChIInChI=1S/C8H5BrF3N3S2/c9-4-1-5(16-3-4)2-13-7-15-14-6(17-7)8(10,11)12/h1,3H,2H2,(H,13,15)
InChIKeyMTZMVASYTNYBSC-UHFFFAOYSA-N
XLogP3.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 75521951
N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 65168951
N-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450295
N-[(4-bromothiophen-2-yl)methyl]-5-ethyl-1,3-thiazol-2-amine
CID 104599797
N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449645
N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
CID 65274045
N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 113353604
2-[(4-bromothiophen-2-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570644
2-[(4-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424738
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104925136
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106374365
N-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28972863

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 115912801) is N-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCc2cc(Br)cs2)s1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is MTZMVASYTNYBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3N3S2/c9-4-1-5(16-3-4)2-13-7-15-14-6(17-7)8(10,11)12/h1,3H,2H2,(H,13,15).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 344.18 g/mol, XLogP of 3.99, 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]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 115912801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).