2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide

C14H19BrFN3OS — CID 107536062

IUPAC2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)CCN(c2ccc(/C(N)=N/O)c(Br)c2F)CCS1
InChIInChI=1S/C14H19BrFN3OS/c1-14(2)5-6-19(7-8-21-14)10-4-3-9(13(17)18-20)11(15)12(10)16/h3-4,20H,5-8H2,1-2H3,(H2,17,18)
InChIKeyPLFIDXYODBMXKQ-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.40
Rot. Bonds2

About 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide

2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107536062) has the molecular formula C14H19BrFN3OS and a molecular weight of 376.30 g/mol. Its IUPAC name is 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107536062
Molecular FormulaC14H19BrFN3OS
Molecular Weight376.30 g/mol
Exact Mass375.04
IUPAC Name2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)CCN(c2ccc(/C(N)=N/O)c(Br)c2F)CCS1
InChIInChI=1S/C14H19BrFN3OS/c1-14(2)5-6-19(7-8-21-14)10-4-3-9(13(17)18-20)11(15)12(10)16/h3-4,20H,5-8H2,1-2H3,(H2,17,18)
InChIKeyPLFIDXYODBMXKQ-UHFFFAOYSA-N
XLogP3.40
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 107536062) is 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide is CC1(C)CCN(c2ccc(/C(N)=N/O)c(Br)c2F)CCS1.
What is the InChIKey of 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is PLFIDXYODBMXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3OS/c1-14(2)5-6-19(7-8-21-14)10-4-3-9(13(17)18-20)11(15)12(10)16/h3-4,20H,5-8H2,1-2H3,(H2,17,18).
What are the key properties of 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 376.30 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107536062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).