3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine

C9H11N3S — CID 82605356

IUPAC3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine
SMILESNCCCc1ccc2snnc2c1
InChIInChI=1S/C9H11N3S/c10-5-1-2-7-3-4-9-8(6-7)11-12-13-9/h3-4,6H,1-2,5,10H2
InChIKeyRHRMPTLYFIVMJO-UHFFFAOYSA-N
MW193.28 g/mol
LogP1.58
Rot. Bonds3

About 3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine

3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine (PubChem CID 82605356) has the molecular formula C9H11N3S and a molecular weight of 193.28 g/mol. Its IUPAC name is 3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine.

Molecular Properties

Compound Name3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine
PubChem CID82605356
Molecular FormulaC9H11N3S
Molecular Weight193.28 g/mol
Exact Mass193.07
IUPAC Name3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine
SMILESNCCCc1ccc2snnc2c1
InChIInChI=1S/C9H11N3S/c10-5-1-2-7-3-4-9-8(6-7)11-12-13-9/h3-4,6H,1-2,5,10H2
InChIKeyRHRMPTLYFIVMJO-UHFFFAOYSA-N
XLogP1.58
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine?
The IUPAC name of 3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine (CID 82605356) is 3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine.
What is the SMILES notation for 3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine?
The canonical SMILES for 3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine is NCCCc1ccc2snnc2c1.
What is the InChIKey of 3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine?
The InChIKey is RHRMPTLYFIVMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c10-5-1-2-7-3-4-9-8(6-7)11-12-13-9/h3-4,6H,1-2,5,10H2.
What are the key properties of 3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine?
3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine has a molecular weight of 193.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine is sourced from PubChem (CID 82605356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).