N-butyl-1,2,3-benzothiadiazole-6-carboxamide

C11H13N3OS — CID 17015087

IUPACN-butyl-1,2,3-benzothiadiazole-6-carboxamide
SMILESCCCCNC(=O)c1ccc2nnsc2c1
InChIInChI=1S/C11H13N3OS/c1-2-3-6-12-11(15)8-4-5-9-10(7-8)16-14-13-9/h4-5,7H,2-3,6H2,1H3,(H,12,15)
InChIKeyOXVMOZSUYVQIDK-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.22
Rot. Bonds4

About N-butyl-1,2,3-benzothiadiazole-6-carboxamide

N-butyl-1,2,3-benzothiadiazole-6-carboxamide (PubChem CID 17015087) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is N-butyl-1,2,3-benzothiadiazole-6-carboxamide.

Molecular Properties

Compound NameN-butyl-1,2,3-benzothiadiazole-6-carboxamide
PubChem CID17015087
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC NameN-butyl-1,2,3-benzothiadiazole-6-carboxamide
SMILESCCCCNC(=O)c1ccc2nnsc2c1
InChIInChI=1S/C11H13N3OS/c1-2-3-6-12-11(15)8-4-5-9-10(7-8)16-14-13-9/h4-5,7H,2-3,6H2,1H3,(H,12,15)
InChIKeyOXVMOZSUYVQIDK-UHFFFAOYSA-N
XLogP2.22
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.22
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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Related Compounds

1,2,3-benzothiadiazole-6-carbonyl chloride
CID 154106567
N-butyl-1-methylbenzotriazole-5-carboxamide
CID 71933405
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
N-butyl-2-(2-methylpropyl)quinoline-6-carboxamide
CID 151506512
N-butylpyridine-4-carboxamide
CID 5030535
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,3-benzothiadiazole-5-carboxamide
CID 6620451
5-amino-N-butylthiadiazole-4-carboxamide
CID 2721175
N-hexyl-3,4-dimethylbenzamide
CID 4523484
4-amino-N-butyl-3-chlorobenzamide
CID 59763688
N-octylquinoline-6-carboxamide
CID 68863650
N-butyl-3-(4-hydroxybutyl)benzamide
CID 54320849
N-prop-2-enyl-1,2,3-benzothiadiazole-5-carboxamide
CID 3149527

Frequently Asked Questions

What is the IUPAC name of N-butyl-1,2,3-benzothiadiazole-6-carboxamide?
The IUPAC name of N-butyl-1,2,3-benzothiadiazole-6-carboxamide (CID 17015087) is N-butyl-1,2,3-benzothiadiazole-6-carboxamide.
What is the SMILES notation for N-butyl-1,2,3-benzothiadiazole-6-carboxamide?
The canonical SMILES for N-butyl-1,2,3-benzothiadiazole-6-carboxamide is CCCCNC(=O)c1ccc2nnsc2c1.
What is the InChIKey of N-butyl-1,2,3-benzothiadiazole-6-carboxamide?
The InChIKey is OXVMOZSUYVQIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-3-6-12-11(15)8-4-5-9-10(7-8)16-14-13-9/h4-5,7H,2-3,6H2,1H3,(H,12,15).
What are the key properties of N-butyl-1,2,3-benzothiadiazole-6-carboxamide?
N-butyl-1,2,3-benzothiadiazole-6-carboxamide has a molecular weight of 235.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,2,3-benzothiadiazole-6-carboxamide is sourced from PubChem (CID 17015087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).