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

C9H9Br2N3S2 — CID 107648126

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NCc2cc(Br)c(Br)s2)s1
InChIInChI=1S/C9H9Br2N3S2/c1-2-7-13-14-9(16-7)12-4-5-3-6(10)8(11)15-5/h3H,2,4H2,1H3,(H,12,14)
InChIKeyIKIWFTXAKUVLDK-UHFFFAOYSA-N
MW383.13 g/mol
LogP4.30
Rot. Bonds4

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

N-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 107648126) has the molecular formula C9H9Br2N3S2 and a molecular weight of 383.13 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID107648126
Molecular FormulaC9H9Br2N3S2
Molecular Weight383.13 g/mol
Exact Mass380.86
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NCc2cc(Br)c(Br)s2)s1
InChIInChI=1S/C9H9Br2N3S2/c1-2-7-13-14-9(16-7)12-4-5-3-6(10)8(11)15-5/h3H,2,4H2,1H3,(H,12,14)
InChIKeyIKIWFTXAKUVLDK-UHFFFAOYSA-N
XLogP4.30
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.13
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 115924677
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 103865673
5-ethyl-N-(1,3-thiazol-5-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 115924665
N-[(5-chlorothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 115924701
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 114165421
5-ethyl-N-(pyrimidin-5-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 115924687
5-ethyl-N-(1,3-thiazol-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 103933936
N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline
CID 102830609
5-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 115924669
5-ethyl-N-[(2,4,5-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103865684
N-[(4,5-dibromothiophen-2-yl)methyl]-5-methylpyridin-3-amine
CID 107584921
N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 103933995

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine (CID 107648126) is N-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine is CCc1nnc(NCc2cc(Br)c(Br)s2)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is IKIWFTXAKUVLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2N3S2/c1-2-7-13-14-9(16-7)12-4-5-3-6(10)8(11)15-5/h3H,2,4H2,1H3,(H,12,14).
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
N-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 383.13 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107648126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).