5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide

C14H20BrN3OS — CID 107455345

IUPAC5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)CCN(c2ccc(Br)cc2/C(N)=N/O)CCS1
InChIInChI=1S/C14H20BrN3OS/c1-14(2)5-6-18(7-8-20-14)12-4-3-10(15)9-11(12)13(16)17-19/h3-4,9,19H,5-8H2,1-2H3,(H2,16,17)
InChIKeyQGMPLVULKAHRHW-UHFFFAOYSA-N
MW358.31 g/mol
LogP3.27
Rot. Bonds2

About 5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide

5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 107455345) has the molecular formula C14H20BrN3OS and a molecular weight of 358.31 g/mol. Its IUPAC name is 5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID107455345
Molecular FormulaC14H20BrN3OS
Molecular Weight358.31 g/mol
Exact Mass357.05
IUPAC Name5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)CCN(c2ccc(Br)cc2/C(N)=N/O)CCS1
InChIInChI=1S/C14H20BrN3OS/c1-14(2)5-6-18(7-8-20-14)12-4-3-10(15)9-11(12)13(16)17-19/h3-4,9,19H,5-8H2,1-2H3,(H2,16,17)
InChIKeyQGMPLVULKAHRHW-UHFFFAOYSA-N
XLogP3.27
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.27
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

2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536062
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide
CID 107455465
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
CID 107454974
5-bromo-N'-hydroxy-2-(4-methoxypiperidin-1-yl)benzenecarboximidamide
CID 114892399
5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide
CID 107458168
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133
3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide
CID 136905770
2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide
CID 107535507
5-fluoro-N'-hydroxy-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide
CID 81097007
5-bromo-N'-hydroxy-2-(3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114892354
2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 114883354
1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine
CID 107459852

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide (CID 107455345) is 5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide is CC1(C)CCN(c2ccc(Br)cc2/C(N)=N/O)CCS1.
What is the InChIKey of 5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is QGMPLVULKAHRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3OS/c1-14(2)5-6-18(7-8-20-14)12-4-3-10(15)9-11(12)13(16)17-19/h3-4,9,19H,5-8H2,1-2H3,(H2,16,17).
What are the key properties of 5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide?
5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 358.31 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107455345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).