1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine

C16H25FN2S — CID 143465929

IUPAC1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine
SMILESC=S(=C)(c1cc(F)ccc1CNC)N1CCCCCC1
InChIInChI=1S/C16H25FN2S/c1-18-13-14-8-9-15(17)12-16(14)20(2,3)19-10-6-4-5-7-11-19/h8-9,12,18H,2-7,10-11,13H2,1H3
InChIKeySKIAQRYIUSODGW-UHFFFAOYSA-N
MW296.45 g/mol
LogP3.36
Rot. Bonds4

About 1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine

1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine (PubChem CID 143465929) has the molecular formula C16H25FN2S and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine
PubChem CID143465929
Molecular FormulaC16H25FN2S
Molecular Weight296.45 g/mol
Exact Mass296.17
IUPAC Name1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine
SMILESC=S(=C)(c1cc(F)ccc1CNC)N1CCCCCC1
InChIInChI=1S/C16H25FN2S/c1-18-13-14-8-9-15(17)12-16(14)20(2,3)19-10-6-4-5-7-11-19/h8-9,12,18H,2-7,10-11,13H2,1H3
InChIKeySKIAQRYIUSODGW-UHFFFAOYSA-N
XLogP3.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine (CID 143465929) is 1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine is C=S(=C)(c1cc(F)ccc1CNC)N1CCCCCC1.
What is the InChIKey of 1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine?
The InChIKey is SKIAQRYIUSODGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2S/c1-18-13-14-8-9-15(17)12-16(14)20(2,3)19-10-6-4-5-7-11-19/h8-9,12,18H,2-7,10-11,13H2,1H3.
What are the key properties of 1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine?
1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine has a molecular weight of 296.45 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 143465929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).