4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide

C14H20BrN3S — CID 107455465

IUPAC4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N1CCSC(C)(C)CC1
InChIInChI=1S/C14H20BrN3S/c1-14(2)5-6-18(7-8-19-14)12-9-10(15)3-4-11(12)13(16)17/h3-4,9H,5-8H2,1-2H3,(H3,16,17)
InChIKeyJCDYENIOSPTPDK-UHFFFAOYSA-N
MW342.31 g/mol
LogP3.46
Rot. Bonds2

About 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide

4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide (PubChem CID 107455465) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide
PubChem CID107455465
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N1CCSC(C)(C)CC1
InChIInChI=1S/C14H20BrN3S/c1-14(2)5-6-18(7-8-19-14)12-9-10(15)3-4-11(12)13(16)17/h3-4,9H,5-8H2,1-2H3,(H3,16,17)
InChIKeyJCDYENIOSPTPDK-UHFFFAOYSA-N
XLogP3.46
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.46
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

2-(8-azaspiro[4.5]decan-8-yl)-4-bromobenzenecarboximidamide
CID 114904588
4-bromo-2-piperidin-1-ylbenzenecarboximidamide
CID 114904395
5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide
CID 107455345
4-bromo-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496258
4-bromo-2-(4-cyclopropylpiperazin-1-yl)benzenecarboximidamide
CID 114904485
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
CID 107454974
2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide
CID 114893032
4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 114904376
1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine
CID 107459852
5-bromo-2-(4,4-diethylpiperidin-1-yl)benzenecarboximidamide
CID 114893031
2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide
CID 107535507
4-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide
CID 107452988

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide?
The IUPAC name of 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide (CID 107455465) is 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide?
The canonical SMILES for 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Br)cc1N1CCSC(C)(C)CC1.
What is the InChIKey of 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide?
The InChIKey is JCDYENIOSPTPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-14(2)5-6-18(7-8-19-14)12-9-10(15)3-4-11(12)13(16)17/h3-4,9H,5-8H2,1-2H3,(H3,16,17).
What are the key properties of 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide?
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide has a molecular weight of 342.31 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide is sourced from PubChem (CID 107455465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).