N-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

C15H19N5O2S2 — CID 59339452

IUPACN-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccc2ncsc2c1)N1CC(CC)C=N1
InChIInChI=1S/C15H19N5O2S2/c1-3-11-8-18-20(9-11)15(16-4-2)19-24(21,22)12-5-6-13-14(7-12)23-10-17-13/h5-8,10-11H,3-4,9H2,1-2H3,(H,16,19)
InChIKeyLMVBVRNSBMINPT-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.28
Rot. Bonds4

About N-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

N-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 59339452) has the molecular formula C15H19N5O2S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID59339452
Molecular FormulaC15H19N5O2S2
Molecular Weight365.48 g/mol
Exact Mass365.10
IUPAC NameN-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccc2ncsc2c1)N1CC(CC)C=N1
InChIInChI=1S/C15H19N5O2S2/c1-3-11-8-18-20(9-11)15(16-4-2)19-24(21,22)12-5-6-13-14(7-12)23-10-17-13/h5-8,10-11H,3-4,9H2,1-2H3,(H,16,19)
InChIKeyLMVBVRNSBMINPT-UHFFFAOYSA-N
XLogP2.28
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103834
N-(3,3-dimethylpiperidin-4-yl)-1,3-benzothiazole-6-sulfonamide
CID 128846185
N-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-1,3-benzothiazole-6-sulfonamide
CID 127912473
4-ethyl-N-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide
CID 23050887
N-[4-(1,3-benzothiazol-6-ylsulfamoyl)phenyl]acetamide
CID 74225339
2-(1,3-benzothiazol-6-ylsulfonyl)-2-methylpropanamide
CID 91193579
N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine
CID 103936349
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1,3-benzothiazole-6-sulfonamide
CID 68950626
N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide
CID 16813997
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89236770
N-(1-propylsulfonylpiperidin-4-yl)-1,3-benzothiazole-5-sulfonamide
CID 146150664
[5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol
CID 146530078

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (CID 59339452) is N-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1ccc2ncsc2c1)N1CC(CC)C=N1.
What is the InChIKey of N-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is LMVBVRNSBMINPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S2/c1-3-11-8-18-20(9-11)15(16-4-2)19-24(21,22)12-5-6-13-14(7-12)23-10-17-13/h5-8,10-11H,3-4,9H2,1-2H3,(H,16,19).
What are the key properties of N-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
N-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 365.48 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 59339452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).