N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C13H18FN3S — CID 110913656

IUPACN-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESFc1ccc(SCCCNC2=NCCCN2)cc1
InChIInChI=1S/C13H18FN3S/c14-11-3-5-12(6-4-11)18-10-2-9-17-13-15-7-1-8-16-13/h3-6H,1-2,7-10H2,(H2,15,16,17)
InChIKeyJIYNANFDUDXJEW-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.25
Rot. Bonds5

About N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 110913656) has the molecular formula C13H18FN3S and a molecular weight of 267.37 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID110913656
Molecular FormulaC13H18FN3S
Molecular Weight267.37 g/mol
Exact Mass267.12
IUPAC NameN-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESFc1ccc(SCCCNC2=NCCCN2)cc1
InChIInChI=1S/C13H18FN3S/c14-11-3-5-12(6-4-11)18-10-2-9-17-13-15-7-1-8-16-13/h3-6H,1-2,7-10H2,(H2,15,16,17)
InChIKeyJIYNANFDUDXJEW-UHFFFAOYSA-N
XLogP2.25
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 110913656) is N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Fc1ccc(SCCCNC2=NCCCN2)cc1.
What is the InChIKey of N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is JIYNANFDUDXJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3S/c14-11-3-5-12(6-4-11)18-10-2-9-17-13-15-7-1-8-16-13/h3-6H,1-2,7-10H2,(H2,15,16,17).
What are the key properties of N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 267.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 110913656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).