N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine

C10H12ClN3S — CID 65475994

IUPACN-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
SMILESCCCCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C10H12ClN3S/c1-2-3-6-12-9-7(11)4-5-8-10(9)14-15-13-8/h4-5,12H,2-3,6H2,1H3
InChIKeyORGDRPHSKZSPIU-UHFFFAOYSA-N
MW241.75 g/mol
LogP3.56
Rot. Bonds4

About N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine

N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine (PubChem CID 65475994) has the molecular formula C10H12ClN3S and a molecular weight of 241.75 g/mol. Its IUPAC name is N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound NameN-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
PubChem CID65475994
Molecular FormulaC10H12ClN3S
Molecular Weight241.75 g/mol
Exact Mass241.04
IUPAC NameN-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
SMILESCCCCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C10H12ClN3S/c1-2-3-6-12-9-7(11)4-5-8-10(9)14-15-13-8/h4-5,12H,2-3,6H2,1H3
InChIKeyORGDRPHSKZSPIU-UHFFFAOYSA-N
XLogP3.56
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.75
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine (CID 65475994) is N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine is CCCCNc1c(Cl)ccc2nsnc12.
What is the InChIKey of N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine?
The InChIKey is ORGDRPHSKZSPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3S/c1-2-3-6-12-9-7(11)4-5-8-10(9)14-15-13-8/h4-5,12H,2-3,6H2,1H3.
What are the key properties of N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine?
N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine has a molecular weight of 241.75 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65475994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).