2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine

C9H11ClN4S — CID 103390190

IUPAC2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine
SMILESCC(CN)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H11ClN4S/c1-5(4-11)12-8-6(10)2-3-7-9(8)14-15-13-7/h2-3,5,12H,4,11H2,1H3
InChIKeyPXDRZKXOVPOLDN-UHFFFAOYSA-N
MW242.74 g/mol
LogP2.10
Rot. Bonds3

About 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine

2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine (PubChem CID 103390190) has the molecular formula C9H11ClN4S and a molecular weight of 242.74 g/mol. Its IUPAC name is 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine
PubChem CID103390190
Molecular FormulaC9H11ClN4S
Molecular Weight242.74 g/mol
Exact Mass242.04
IUPAC Name2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine
SMILESCC(CN)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H11ClN4S/c1-5(4-11)12-8-6(10)2-3-7-9(8)14-15-13-7/h2-3,5,12H,4,11H2,1H3
InChIKeyPXDRZKXOVPOLDN-UHFFFAOYSA-N
XLogP2.10
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.74
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine?
The IUPAC name of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine (CID 103390190) is 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine.
What is the SMILES notation for 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine?
The canonical SMILES for 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine is CC(CN)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine?
The InChIKey is PXDRZKXOVPOLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4S/c1-5(4-11)12-8-6(10)2-3-7-9(8)14-15-13-7/h2-3,5,12H,4,11H2,1H3.
What are the key properties of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine?
2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine has a molecular weight of 242.74 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine is sourced from PubChem (CID 103390190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).