[3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine

C14H23N5S — CID 62872191

IUPAC[3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine
SMILESNCC1(N2CCN(c3ncccn3)CC2)CCCSC1
InChIInChI=1S/C14H23N5S/c15-11-14(3-1-10-20-12-14)19-8-6-18(7-9-19)13-16-4-2-5-17-13/h2,4-5H,1,3,6-12,15H2
InChIKeyGUSYTULWQWXNRC-UHFFFAOYSA-N
MW293.44 g/mol
LogP0.82
Rot. Bonds3

About [3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine

[3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine (PubChem CID 62872191) has the molecular formula C14H23N5S and a molecular weight of 293.44 g/mol. Its IUPAC name is [3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine
PubChem CID62872191
Molecular FormulaC14H23N5S
Molecular Weight293.44 g/mol
Exact Mass293.17
IUPAC Name[3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine
SMILESNCC1(N2CCN(c3ncccn3)CC2)CCCSC1
InChIInChI=1S/C14H23N5S/c15-11-14(3-1-10-20-12-14)19-8-6-18(7-9-19)13-16-4-2-5-17-13/h2,4-5H,1,3,6-12,15H2
InChIKeyGUSYTULWQWXNRC-UHFFFAOYSA-N
XLogP0.82
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine?
The IUPAC name of [3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine (CID 62872191) is [3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine.
What is the SMILES notation for [3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine?
The canonical SMILES for [3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine is NCC1(N2CCN(c3ncccn3)CC2)CCCSC1.
What is the InChIKey of [3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine?
The InChIKey is GUSYTULWQWXNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5S/c15-11-14(3-1-10-20-12-14)19-8-6-18(7-9-19)13-16-4-2-5-17-13/h2,4-5H,1,3,6-12,15H2.
What are the key properties of [3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine?
[3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine has a molecular weight of 293.44 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-pyrimidin-2-ylpiperazin-1-yl)thian-3-yl]methanamine is sourced from PubChem (CID 62872191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).