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

C13H19N3O2S — CID 81303489

IUPACN'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
SMILESCOc1ccc(/C(N)=N/O)c(N2CCCSCC2)c1
InChIInChI=1S/C13H19N3O2S/c1-18-10-3-4-11(13(14)15-17)12(9-10)16-5-2-7-19-8-6-16/h3-4,9,17H,2,5-8H2,1H3,(H2,14,15)
InChIKeyNAVNQLSEGRGKOH-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.73
Rot. Bonds3

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

N'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide (PubChem CID 81303489) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
PubChem CID81303489
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
SMILESCOc1ccc(/C(N)=N/O)c(N2CCCSCC2)c1
InChIInChI=1S/C13H19N3O2S/c1-18-10-3-4-11(13(14)15-17)12(9-10)16-5-2-7-19-8-6-16/h3-4,9,17H,2,5-8H2,1H3,(H2,14,15)
InChIKeyNAVNQLSEGRGKOH-UHFFFAOYSA-N
XLogP1.73
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 114017220
N'-hydroxy-4-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 81303015
2-(2,6-dimethylmorpholin-4-yl)-N'-hydroxy-4-methoxybenzenecarboximidamide
CID 81302590
N'-hydroxy-4-methoxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 81296987
2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938994
N'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 76903823
2-amino-N'-hydroxy-4-methoxybenzenecarboximidamide
CID 83385991
N'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide
CID 77065920
2-(2-ethylimidazol-1-yl)-N'-hydroxy-4-methoxybenzenecarboximidamide
CID 81303403
5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107928635
2-(4,4-diethylpiperidin-1-yl)-4-methoxybenzenecarboximidamide
CID 81299371
2-(1,4-thiazepan-4-yl)benzenecarbothioamide
CID 61419535

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide (CID 81303489) is N'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide is COc1ccc(/C(N)=N/O)c(N2CCCSCC2)c1.
What is the InChIKey of N'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide?
The InChIKey is NAVNQLSEGRGKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-18-10-3-4-11(13(14)15-17)12(9-10)16-5-2-7-19-8-6-16/h3-4,9,17H,2,5-8H2,1H3,(H2,14,15).
What are the key properties of N'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide?
N'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide has a molecular weight of 281.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide is sourced from PubChem (CID 81303489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).