5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide

C12H17N3OS — CID 107930407

IUPAC5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)ccc1N1CCS(=O)CC1
InChIInChI=1S/C12H17N3OS/c1-9-2-3-11(10(8-9)12(13)14)15-4-6-17(16)7-5-15/h2-3,8H,4-7H2,1H3,(H3,13,14)
InChIKeyNKSZHJHFCCYOQI-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.85
Rot. Bonds2

About 5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide

5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide (PubChem CID 107930407) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
PubChem CID107930407
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)ccc1N1CCS(=O)CC1
InChIInChI=1S/C12H17N3OS/c1-9-2-3-11(10(8-9)12(13)14)15-4-6-17(16)7-5-15/h2-3,8H,4-7H2,1H3,(H3,13,14)
InChIKeyNKSZHJHFCCYOQI-UHFFFAOYSA-N
XLogP0.85
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
CID 63667633
5-methyl-2-piperidin-1-ylbenzenecarboximidamide
CID 107930307
5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 107930632
2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide
CID 107930636
2-(3-hydroxypiperidin-1-yl)-5-methylbenzenecarboximidamide
CID 114017272
5-methyl-2-(2-methylmorpholin-4-yl)benzenecarboximidamide
CID 107930291
2-(azepan-1-yl)-4-methylbenzenecarboximidamide
CID 55057394
2-(3-methoxypiperidin-1-yl)-5-methylbenzenecarboximidamide
CID 114017311
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide
CID 107930498
2-(2,2-dimethylpyrrolidin-1-yl)-5-methylbenzenecarboximidamide
CID 107930509
2-(2,5-dimethylmorpholin-4-yl)-5-methylbenzenecarboximidamide
CID 107930337
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-methylbenzenecarboximidamide
CID 107930441

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide?
The IUPAC name of 5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide (CID 107930407) is 5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide.
What is the SMILES notation for 5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide?
The canonical SMILES for 5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1cc(C)ccc1N1CCS(=O)CC1.
What is the InChIKey of 5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide?
The InChIKey is NKSZHJHFCCYOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-9-2-3-11(10(8-9)12(13)14)15-4-6-17(16)7-5-15/h2-3,8H,4-7H2,1H3,(H3,13,14).
What are the key properties of 5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide?
5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide has a molecular weight of 251.35 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide is sourced from PubChem (CID 107930407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).