[3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine

C16H24FN3S — CID 62873101

IUPAC[3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine
SMILESNCC1(N2CCN(c3ccccc3F)CC2)CCCSC1
InChIInChI=1S/C16H24FN3S/c17-14-4-1-2-5-15(14)19-7-9-20(10-8-19)16(12-18)6-3-11-21-13-16/h1-2,4-5H,3,6-13,18H2
InChIKeyMOWHQRNYHCSAGI-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.17
Rot. Bonds3

About [3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine

[3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine (PubChem CID 62873101) has the molecular formula C16H24FN3S and a molecular weight of 309.45 g/mol. Its IUPAC name is [3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine.

Molecular Properties

Compound Name[3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine
PubChem CID62873101
Molecular FormulaC16H24FN3S
Molecular Weight309.45 g/mol
Exact Mass309.17
IUPAC Name[3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine
SMILESNCC1(N2CCN(c3ccccc3F)CC2)CCCSC1
InChIInChI=1S/C16H24FN3S/c17-14-4-1-2-5-15(14)19-7-9-20(10-8-19)16(12-18)6-3-11-21-13-16/h1-2,4-5H,3,6-13,18H2
InChIKeyMOWHQRNYHCSAGI-UHFFFAOYSA-N
XLogP2.17
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine?
The IUPAC name of [3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine (CID 62873101) is [3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine.
What is the SMILES notation for [3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine?
The canonical SMILES for [3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine is NCC1(N2CCN(c3ccccc3F)CC2)CCCSC1.
What is the InChIKey of [3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine?
The InChIKey is MOWHQRNYHCSAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3S/c17-14-4-1-2-5-15(14)19-7-9-20(10-8-19)16(12-18)6-3-11-21-13-16/h1-2,4-5H,3,6-13,18H2.
What are the key properties of [3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine?
[3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine has a molecular weight of 309.45 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-fluorophenyl)piperazin-1-yl]thian-3-yl]methanamine is sourced from PubChem (CID 62873101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).