N-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine

C9H8BrN3S — CID 65277043

IUPACN-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESBrc1cccc(CNc2ncns2)c1
InChIInChI=1S/C9H8BrN3S/c10-8-3-1-2-7(4-8)5-11-9-12-6-13-14-9/h1-4,6H,5H2,(H,11,12,13)
InChIKeyBGHLBARIIQNQDV-UHFFFAOYSA-N
MW270.15 g/mol
LogP2.91
Rot. Bonds3

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

N-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65277043) has the molecular formula C9H8BrN3S and a molecular weight of 270.15 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID65277043
Molecular FormulaC9H8BrN3S
Molecular Weight270.15 g/mol
Exact Mass268.96
IUPAC NameN-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESBrc1cccc(CNc2ncns2)c1
InChIInChI=1S/C9H8BrN3S/c10-8-3-1-2-7(4-8)5-11-9-12-6-13-14-9/h1-4,6H,5H2,(H,11,12,13)
InChIKeyBGHLBARIIQNQDV-UHFFFAOYSA-N
XLogP2.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 65277043) is N-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine is Brc1cccc(CNc2ncns2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is BGHLBARIIQNQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3S/c10-8-3-1-2-7(4-8)5-11-9-12-6-13-14-9/h1-4,6H,5H2,(H,11,12,13).
What are the key properties of N-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine?
N-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 270.15 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65277043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).