N-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide

C12H12N4OS2 — CID 19987326

IUPACN-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide
SMILESCC(C)SC(C#N)NC(=O)c1cccc2nnsc12
InChIInChI=1S/C12H12N4OS2/c1-7(2)18-10(6-13)14-12(17)8-4-3-5-9-11(8)19-16-15-9/h3-5,7,10H,1-2H3,(H,14,17)
InChIKeyVEXGYUGHIJTXKL-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.41
Rot. Bonds4

About N-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide

N-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide (PubChem CID 19987326) has the molecular formula C12H12N4OS2 and a molecular weight of 292.39 g/mol. Its IUPAC name is N-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide.

Molecular Properties

Compound NameN-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide
PubChem CID19987326
Molecular FormulaC12H12N4OS2
Molecular Weight292.39 g/mol
Exact Mass292.05
IUPAC NameN-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide
SMILESCC(C)SC(C#N)NC(=O)c1cccc2nnsc12
InChIInChI=1S/C12H12N4OS2/c1-7(2)18-10(6-13)14-12(17)8-4-3-5-9-11(8)19-16-15-9/h3-5,7,10H,1-2H3,(H,14,17)
InChIKeyVEXGYUGHIJTXKL-UHFFFAOYSA-N
XLogP2.41
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-1,2,3-benzothiadiazole-7-carboxamide
CID 22403366
1,2,3-benzothiadiazole-7-carbonyl bromide
CID 22123562
(2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate
CID 159390783
methanethioyl 1,2,3-benzothiadiazole-7-carboxylate
CID 21192882
2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione
CID 19793421
ethane;7-methyl-1,2,3-benzothiadiazole
CID 145493236
1,2,3-benzothiadiazol-7-ol
CID 83680193
(2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate
CID 19088744
N-(1-cyanoethyl)-2,3-dimethylbenzamide
CID 61121435
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-7-carboxamide
CID 166302268
N-propan-2-yl-1,2,3-benzothiadiazole-5-carboxamide
CID 1092686
7-bromo-1,2,3-benzothiadiazole
CID 66760521

Frequently Asked Questions

What is the IUPAC name of N-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide?
The IUPAC name of N-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide (CID 19987326) is N-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide.
What is the SMILES notation for N-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide?
The canonical SMILES for N-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide is CC(C)SC(C#N)NC(=O)c1cccc2nnsc12.
What is the InChIKey of N-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide?
The InChIKey is VEXGYUGHIJTXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS2/c1-7(2)18-10(6-13)14-12(17)8-4-3-5-9-11(8)19-16-15-9/h3-5,7,10H,1-2H3,(H,14,17).
What are the key properties of N-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide?
N-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide has a molecular weight of 292.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide is sourced from PubChem (CID 19987326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).