3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol

C13H21N3S — CID 123203256

IUPAC3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol
SMILESCC(CCS)c1cc(N2CCCCC2)ncn1
InChIInChI=1S/C13H21N3S/c1-11(5-8-17)12-9-13(15-10-14-12)16-6-3-2-4-7-16/h9-11,17H,2-8H2,1H3
InChIKeyKIPVYJFUWCRSMJ-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.89
Rot. Bonds4

About 3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol

3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol (PubChem CID 123203256) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol.

Molecular Properties

Compound Name3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol
PubChem CID123203256
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol
SMILESCC(CCS)c1cc(N2CCCCC2)ncn1
InChIInChI=1S/C13H21N3S/c1-11(5-8-17)12-9-13(15-10-14-12)16-6-3-2-4-7-16/h9-11,17H,2-8H2,1H3
InChIKeyKIPVYJFUWCRSMJ-UHFFFAOYSA-N
XLogP2.89
TPSA29.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-piperidin-1-ylpyrimidin-4-yl)azepane
CID 112856077
1-(6-butan-2-ylpyrimidin-4-yl)piperidin-4-one
CID 126848690
4-(4-propan-2-ylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 122282402
2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932087
4-propan-2-yl-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine
CID 72871048
4-(azetidin-1-yl)-6-propan-2-ylpyrimidine;N,N-dimethyl-6-propan-2-ylpyrimidin-4-amine
CID 144865603
1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane
CID 55184602
1-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]propan-2-ol
CID 86818325
1-(6-piperidin-1-ylpyrimidin-4-yl)azetidin-3-amine
CID 174573496
4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidine
CID 112856002
N,N-dipropyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112855707
N-[[1-(6-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methyl]ethanamine
CID 62592540

Frequently Asked Questions

What is the IUPAC name of 3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol?
The IUPAC name of 3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol (CID 123203256) is 3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol.
What is the SMILES notation for 3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol?
The canonical SMILES for 3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol is CC(CCS)c1cc(N2CCCCC2)ncn1.
What is the InChIKey of 3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol?
The InChIKey is KIPVYJFUWCRSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-11(5-8-17)12-9-13(15-10-14-12)16-6-3-2-4-7-16/h9-11,17H,2-8H2,1H3.
What are the key properties of 3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol?
3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol has a molecular weight of 251.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-piperidin-1-ylpyrimidin-4-yl)butane-1-thiol is sourced from PubChem (CID 123203256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).