2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide

C11H17N5OS — CID 136973219

IUPAC2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
SMILESCc1nc(N2CCN(CC(N)=S)CC2)cc(=O)[nH]1
InChIInChI=1S/C11H17N5OS/c1-8-13-10(6-11(17)14-8)16-4-2-15(3-5-16)7-9(12)18/h6H,2-5,7H2,1H3,(H2,12,18)(H,13,14,17)
InChIKeyASVHFCLZCZOPAX-UHFFFAOYSA-N
MW267.36 g/mol
LogP-0.51
Rot. Bonds3

About 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide

2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide (PubChem CID 136973219) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
PubChem CID136973219
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
SMILESCc1nc(N2CCN(CC(N)=S)CC2)cc(=O)[nH]1
InChIInChI=1S/C11H17N5OS/c1-8-13-10(6-11(17)14-8)16-4-2-15(3-5-16)7-9(12)18/h6H,2-5,7H2,1H3,(H2,12,18)(H,13,14,17)
InChIKeyASVHFCLZCZOPAX-UHFFFAOYSA-N
XLogP-0.51
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide (CID 136973219) is 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide is Cc1nc(N2CCN(CC(N)=S)CC2)cc(=O)[nH]1.
What is the InChIKey of 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
The InChIKey is ASVHFCLZCZOPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-8-13-10(6-11(17)14-8)16-4-2-15(3-5-16)7-9(12)18/h6H,2-5,7H2,1H3,(H2,12,18)(H,13,14,17).
What are the key properties of 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide has a molecular weight of 267.36 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 136973219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).