N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide

C13H19N3OS — CID 114017220

IUPACN'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
SMILESCc1ccc(N2CCCSCC2)c(/C(N)=N/O)c1
InChIInChI=1S/C13H19N3OS/c1-10-3-4-12(11(9-10)13(14)15-17)16-5-2-7-18-8-6-16/h3-4,9,17H,2,5-8H2,1H3,(H2,14,15)
InChIKeyXCIYDEPJGQVBHF-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.03
Rot. Bonds2

About N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide

N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide (PubChem CID 114017220) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
PubChem CID114017220
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC NameN'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
SMILESCc1ccc(N2CCCSCC2)c(/C(N)=N/O)c1
InChIInChI=1S/C13H19N3OS/c1-10-3-4-12(11(9-10)13(14)15-17)16-5-2-7-18-8-6-16/h3-4,9,17H,2,5-8H2,1H3,(H2,14,15)
InChIKeyXCIYDEPJGQVBHF-UHFFFAOYSA-N
XLogP2.03
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107928635
2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938994
N'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 81303489
2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 114017234
N'-hydroxy-5-methyl-2-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 107929738
N'-hydroxy-5-methyl-2-(4-propylpiperidin-1-yl)benzenecarboximidamide
CID 107929898
5-fluoro-N'-hydroxy-2-pyrrolidin-1-ylbenzenecarboximidamide
CID 77016942
2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929923
2-(azocan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004264
N'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 76903823
2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 77024659
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929996

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide (CID 114017220) is N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide is Cc1ccc(N2CCCSCC2)c(/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide?
The InChIKey is XCIYDEPJGQVBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-10-3-4-12(11(9-10)13(14)15-17)16-5-2-7-18-8-6-16/h3-4,9,17H,2,5-8H2,1H3,(H2,14,15).
What are the key properties of N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide?
N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide has a molecular weight of 265.38 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide is sourced from PubChem (CID 114017220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).