3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide

C12H19N5O3S — CID 136733794

IUPAC3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
SMILESCc1nnc(N2CCCS(=O)(=O)CC2)c(C(N)=NO)c1C
InChIInChI=1S/C12H19N5O3S/c1-8-9(2)14-15-12(10(8)11(13)16-18)17-4-3-6-21(19,20)7-5-17/h18H,3-7H2,1-2H3,(H2,13,16)
InChIKeyAXSVCUHPVNSPKG-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.19
Rot. Bonds2

About 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide

3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide (PubChem CID 136733794) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
PubChem CID136733794
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
SMILESCc1nnc(N2CCCS(=O)(=O)CC2)c(C(N)=NO)c1C
InChIInChI=1S/C12H19N5O3S/c1-8-9(2)14-15-12(10(8)11(13)16-18)17-4-3-6-21(19,20)7-5-17/h18H,3-7H2,1-2H3,(H2,13,16)
InChIKeyAXSVCUHPVNSPKG-UHFFFAOYSA-N
XLogP-0.19
TPSA121.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-3-[3-(2-hydroxyethyl)piperidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide
CID 136811804
3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide
CID 61096668
N'-hydroxy-5,6-dimethyl-3-(3-propan-2-ylpyrrolidin-1-yl)pyridazine-4-carboximidamide
CID 136914270
N'-hydroxy-5,6-dimethyl-3-pyrazol-1-ylpyridazine-4-carboximidamide
CID 136924844
N'-hydroxy-5,6-dimethyl-3-(3-methylmorpholin-4-yl)pyridazine-4-carboximidamide
CID 136924818
3-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136820485
3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
CID 55156899
5-(1,1-dioxo-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-amine
CID 114083330
N-[(E)-but-2-en-2-yl]-3-(4,4-dimethylazepan-1-yl)-5,6-dimethylpyridazine-4-carboxamide
CID 169124591
4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide
CID 127338304
3-(4-tert-butylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carboximidamide
CID 62089530
[2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine
CID 114083352

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide (CID 136733794) is 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide is Cc1nnc(N2CCCS(=O)(=O)CC2)c(C(N)=NO)c1C.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide?
The InChIKey is AXSVCUHPVNSPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-8-9(2)14-15-12(10(8)11(13)16-18)17-4-3-6-21(19,20)7-5-17/h18H,3-7H2,1-2H3,(H2,13,16).
What are the key properties of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide?
3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide has a molecular weight of 313.38 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide is sourced from PubChem (CID 136733794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).