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

C13H16F3N3OS — CID 76903823

IUPACN'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(N2CCCSCC2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3OS/c14-13(15,16)11-8-9(2-3-10(11)12(17)18-20)19-4-1-6-21-7-5-19/h2-3,8,20H,1,4-7H2,(H2,17,18)
InChIKeyFHTSJXXRAGMUBW-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.74
Rot. Bonds2

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

N'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 76903823) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is N'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID76903823
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC NameN'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(N2CCCSCC2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3OS/c14-13(15,16)11-8-9(2-3-10(11)12(17)18-20)19-4-1-6-21-7-5-19/h2-3,8,20H,1,4-7H2,(H2,17,18)
InChIKeyFHTSJXXRAGMUBW-UHFFFAOYSA-N
XLogP2.74
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.74
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

N'-hydroxy-4-(1,4-oxazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 76979954
N'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 81303489
N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 114017220
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-piperidin-1-yl-2-(trifluoromethyl)benzohydrazide
CID 155928693
4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide
CID 43138481
4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide
CID 77037627
N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 103356289
N'-hydroxy-2-oxo-7-piperidin-1-ylchromene-3-carboximidamide
CID 118041590
4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 63624277
4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
CID 106669546
2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
CID 107277311

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide (CID 76903823) is N'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide is NC(=NO)c1ccc(N2CCCSCC2)cc1C(F)(F)F.
What is the InChIKey of N'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is FHTSJXXRAGMUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c14-13(15,16)11-8-9(2-3-10(11)12(17)18-20)19-4-1-6-21-7-5-19/h2-3,8,20H,1,4-7H2,(H2,17,18).
What are the key properties of N'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 319.35 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 76903823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).