3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide

C12H16BrN3S — CID 82799956

IUPAC3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCSCC2)c(Br)c1
InChIInChI=1S/C12H16BrN3S/c13-10-8-9(12(14)15)2-3-11(10)16-4-1-6-17-7-5-16/h2-3,8H,1,4-7H2,(H3,14,15)
InChIKeyCBMSCGSLNDXEIF-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.68
Rot. Bonds2

About 3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide

3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide (PubChem CID 82799956) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
PubChem CID82799956
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCSCC2)c(Br)c1
InChIInChI=1S/C12H16BrN3S/c13-10-8-9(12(14)15)2-3-11(10)16-4-1-6-17-7-5-16/h2-3,8H,1,4-7H2,(H3,14,15)
InChIKeyCBMSCGSLNDXEIF-UHFFFAOYSA-N
XLogP2.68
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone
CID 55133227
3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide
CID 82786930
3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide
CID 82799217
3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 81294385
1-(3-bromo-4-thiomorpholin-4-ylphenyl)ethanone
CID 62908802
4-(azocan-1-yl)-3-chlorobenzenecarboximidamide
CID 63088884
3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide
CID 82798680
3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide
CID 103534136
3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 82800266
3-bromo-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 82799530
3-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 82798888
3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide
CID 102958445

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide (CID 82799956) is 3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCCSCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide?
The InChIKey is CBMSCGSLNDXEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c13-10-8-9(12(14)15)2-3-11(10)16-4-1-6-17-7-5-16/h2-3,8H,1,4-7H2,(H3,14,15).
What are the key properties of 3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide?
3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide has a molecular weight of 314.25 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide is sourced from PubChem (CID 82799956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).