N-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine

C14H16FN3S — CID 168898831

IUPACN-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine
SMILESCCN(Cc1ccc(F)cc1)Sc1cnc(C)nc1
InChIInChI=1S/C14H16FN3S/c1-3-18(10-12-4-6-13(15)7-5-12)19-14-8-16-11(2)17-9-14/h4-9H,3,10H2,1-2H3
InChIKeyLAXLJCFFNWGCOA-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.45
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine

N-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine (PubChem CID 168898831) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine
PubChem CID168898831
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC NameN-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine
SMILESCCN(Cc1ccc(F)cc1)Sc1cnc(C)nc1
InChIInChI=1S/C14H16FN3S/c1-3-18(10-12-4-6-13(15)7-5-12)19-14-8-16-11(2)17-9-14/h4-9H,3,10H2,1-2H3
InChIKeyLAXLJCFFNWGCOA-UHFFFAOYSA-N
XLogP3.45
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine (CID 168898831) is N-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine is CCN(Cc1ccc(F)cc1)Sc1cnc(C)nc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine?
The InChIKey is LAXLJCFFNWGCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-3-18(10-12-4-6-13(15)7-5-12)19-14-8-16-11(2)17-9-14/h4-9H,3,10H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine?
N-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine has a molecular weight of 277.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-(2-methylpyrimidin-5-yl)sulfanylethanamine is sourced from PubChem (CID 168898831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).