4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide

C13H27N3OS — CID 107455407

IUPAC4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC1(C)CCN(CCC(C)(C)C(N)=NO)CCS1
InChIInChI=1S/C13H27N3OS/c1-12(2,11(14)15-17)5-7-16-8-6-13(3,4)18-10-9-16/h17H,5-10H2,1-4H3,(H2,14,15)
InChIKeyHTBKTGIKYSLNMK-UHFFFAOYSA-N
MW273.45 g/mol
LogP2.37
Rot. Bonds4

About 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide

4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 107455407) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID107455407
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC1(C)CCN(CCC(C)(C)C(N)=NO)CCS1
InChIInChI=1S/C13H27N3OS/c1-12(2,11(14)15-17)5-7-16-8-6-13(3,4)18-10-9-16/h17H,5-10H2,1-4H3,(H2,14,15)
InChIKeyHTBKTGIKYSLNMK-UHFFFAOYSA-N
XLogP2.37
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 52.37
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

4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
CID 107271922
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine
CID 107453618
4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77064513
N'-hydroxy-2,2-dimethyl-4-piperidin-1-ylbutanimidamide
CID 77062923
N'-hydroxy-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2,2-dimethylbutanimidamide
CID 77062967
N'-hydroxy-4-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylbutanimidamide
CID 107392865
4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane
CID 130739897
2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide
CID 107271958
4-butyl-7,7-dimethyl-1,4-thiazepane
CID 130684561
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine
CID 107456029
4-(3,3-dimethylmorpholin-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77061854
3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal
CID 107456887

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide (CID 107455407) is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide is CC1(C)CCN(CCC(C)(C)C(N)=NO)CCS1.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is HTBKTGIKYSLNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-12(2,11(14)15-17)5-7-16-8-6-13(3,4)18-10-9-16/h17H,5-10H2,1-4H3,(H2,14,15).
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide?
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 273.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 107455407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).