4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine

C10H13N3OS — CID 43615663

IUPAC4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine
SMILESCCCCSc1ccc(N)c2nonc12
InChIInChI=1S/C10H13N3OS/c1-2-3-6-15-8-5-4-7(11)9-10(8)13-14-12-9/h4-5H,2-3,6,11H2,1H3
InChIKeyJGVGRUQVZROYOX-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.70
Rot. Bonds4

About 4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine

4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine (PubChem CID 43615663) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine
PubChem CID43615663
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine
SMILESCCCCSc1ccc(N)c2nonc12
InChIInChI=1S/C10H13N3OS/c1-2-3-6-15-8-5-4-7(11)9-10(8)13-14-12-9/h4-5H,2-3,6,11H2,1H3
InChIKeyJGVGRUQVZROYOX-UHFFFAOYSA-N
XLogP2.70
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine (CID 43615663) is 4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine is CCCCSc1ccc(N)c2nonc12.
What is the InChIKey of 4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine?
The InChIKey is JGVGRUQVZROYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-2-3-6-15-8-5-4-7(11)9-10(8)13-14-12-9/h4-5H,2-3,6,11H2,1H3.
What are the key properties of 4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine?
4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine has a molecular weight of 223.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 43615663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).