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

C9H12N4S — CID 130637988

IUPAC3-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NCCc2ccc[nH]2)n1
InChIInChI=1S/C9H12N4S/c1-7-12-9(14-13-7)11-6-4-8-3-2-5-10-8/h2-3,5,10H,4,6H2,1H3,(H,11,12,13)
InChIKeyQJRIJGPCWGPQMI-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.83
Rot. Bonds4

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

3-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 130637988) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 3-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine
PubChem CID130637988
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name3-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NCCc2ccc[nH]2)n1
InChIInChI=1S/C9H12N4S/c1-7-12-9(14-13-7)11-6-4-8-3-2-5-10-8/h2-3,5,10H,4,6H2,1H3,(H,11,12,13)
InChIKeyQJRIJGPCWGPQMI-UHFFFAOYSA-N
XLogP1.83
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine (CID 130637988) is 3-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine is Cc1nsc(NCCc2ccc[nH]2)n1.
What is the InChIKey of 3-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is QJRIJGPCWGPQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-7-12-9(14-13-7)11-6-4-8-3-2-5-10-8/h2-3,5,10H,4,6H2,1H3,(H,11,12,13).
What are the key properties of 3-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine?
3-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 208.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 130637988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).