6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide

C14H21BrN2S — CID 106712830

IUPAC6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCCCSc1cccc(Br)c1
InChIInChI=1S/C14H21BrN2S/c1-14(2,13(16)17)8-3-4-9-18-12-7-5-6-11(15)10-12/h5-7,10H,3-4,8-9H2,1-2H3,(H3,16,17)
InChIKeySKXWTOVMPUGFTO-UHFFFAOYSA-N
MW329.31 g/mol
LogP4.67
Rot. Bonds7

About 6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide

6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide (PubChem CID 106712830) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide.

Molecular Properties

Compound Name6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide
PubChem CID106712830
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCCCSc1cccc(Br)c1
InChIInChI=1S/C14H21BrN2S/c1-14(2,13(16)17)8-3-4-9-18-12-7-5-6-11(15)10-12/h5-7,10H,3-4,8-9H2,1-2H3,(H3,16,17)
InChIKeySKXWTOVMPUGFTO-UHFFFAOYSA-N
XLogP4.67
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide?
The IUPAC name of 6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide (CID 106712830) is 6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide.
What is the SMILES notation for 6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide?
The canonical SMILES for 6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide is [H]/N=C(\N)C(C)(C)CCCCSc1cccc(Br)c1.
What is the InChIKey of 6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide?
The InChIKey is SKXWTOVMPUGFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-14(2,13(16)17)8-3-4-9-18-12-7-5-6-11(15)10-12/h5-7,10H,3-4,8-9H2,1-2H3,(H3,16,17).
What are the key properties of 6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide?
6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide has a molecular weight of 329.31 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide is sourced from PubChem (CID 106712830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).