1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine

C15H15FN2O2S — CID 146169783

IUPAC1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1Sc1ccc([18F])cc1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O2S/c1-17(2)10-11-5-3-4-6-14(11)21-15-8-7-12(16)9-13(15)18(19)20/h3-9H,10H2,1-2H3/i16-1
InChIKeyGVMFPCZEWOOFAQ-GKTGUEEDSA-N
MW305.36 g/mol
LogP3.95
Rot. Bonds5

About 1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine

1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine (PubChem CID 146169783) has the molecular formula C15H15FN2O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
PubChem CID146169783
Molecular FormulaC15H15FN2O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1Sc1ccc([18F])cc1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O2S/c1-17(2)10-11-5-3-4-6-14(11)21-15-8-7-12(16)9-13(15)18(19)20/h3-9H,10H2,1-2H3/i16-1
InChIKeyGVMFPCZEWOOFAQ-GKTGUEEDSA-N
XLogP3.95
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine (CID 146169783) is 1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine is CN(C)Cc1ccccc1Sc1ccc([18F])cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The InChIKey is GVMFPCZEWOOFAQ-GKTGUEEDSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-17(2)10-11-5-3-4-6-14(11)21-15-8-7-12(16)9-13(15)18(19)20/h3-9H,10H2,1-2H3/i16-1.
What are the key properties of 1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine has a molecular weight of 305.36 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 146169783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).