ethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione

C15H24N4S — CID 90699654

IUPACethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione
SMILESC#CC(=S)N1CCN(c2ncccn2)CC1.CC.CC
InChIInChI=1S/C11H12N4S.2C2H6/c1-2-10(16)14-6-8-15(9-7-14)11-12-4-3-5-13-11;2*1-2/h1,3-5H,6-9H2;2*1-2H3
InChIKeyGUIBSPRVXNLTIE-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.61
Rot. Bonds1

About ethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione

ethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione (PubChem CID 90699654) has the molecular formula C15H24N4S and a molecular weight of 292.45 g/mol. Its IUPAC name is ethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione.

Molecular Properties

Compound Nameethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione
PubChem CID90699654
Molecular FormulaC15H24N4S
Molecular Weight292.45 g/mol
Exact Mass292.17
IUPAC Nameethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione
SMILESC#CC(=S)N1CCN(c2ncccn2)CC1.CC.CC
InChIInChI=1S/C11H12N4S.2C2H6/c1-2-10(16)14-6-8-15(9-7-14)11-12-4-3-5-13-11;2*1-2/h1,3-5H,6-9H2;2*1-2H3
InChIKeyGUIBSPRVXNLTIE-UHFFFAOYSA-N
XLogP2.61
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 4550409
N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 2375700
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
ethane;2-(4-methylpiperazin-1-yl)pyrimidine
CID 143004762
2-methyl-2-(methylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 62835425
N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 8669591
N-[3-(dipropylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208170
2,2-dimethyl-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 47985802
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 21279253

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione?
The IUPAC name of ethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione (CID 90699654) is ethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione.
What is the SMILES notation for ethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione?
The canonical SMILES for ethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione is C#CC(=S)N1CCN(c2ncccn2)CC1.CC.CC.
What is the InChIKey of ethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione?
The InChIKey is GUIBSPRVXNLTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S.2C2H6/c1-2-10(16)14-6-8-15(9-7-14)11-12-4-3-5-13-11;2*1-2/h1,3-5H,6-9H2;2*1-2H3.
What are the key properties of ethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione?
ethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione has a molecular weight of 292.45 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yne-1-thione is sourced from PubChem (CID 90699654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).