2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide

C13H19N5S — CID 63336944

IUPAC2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(c2ncnc3c2CCC3)CC1
InChIInChI=1S/C13H19N5S/c14-12(19)8-17-4-6-18(7-5-17)13-10-2-1-3-11(10)15-9-16-13/h9H,1-8H2,(H2,14,19)
InChIKeyULWQNZWCSSFNRQ-UHFFFAOYSA-N
MW277.40 g/mol
LogP0.37
Rot. Bonds3

About 2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide

2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide (PubChem CID 63336944) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
PubChem CID63336944
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(c2ncnc3c2CCC3)CC1
InChIInChI=1S/C13H19N5S/c14-12(19)8-17-4-6-18(7-5-17)13-10-2-1-3-11(10)15-9-16-13/h9H,1-8H2,(H2,14,19)
InChIKeyULWQNZWCSSFNRQ-UHFFFAOYSA-N
XLogP0.37
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 50.37
H-Bond Donors ≤ 51
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-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide (CID 63336944) is 2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(c2ncnc3c2CCC3)CC1.
What is the InChIKey of 2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
The InChIKey is ULWQNZWCSSFNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c14-12(19)8-17-4-6-18(7-5-17)13-10-2-1-3-11(10)15-9-16-13/h9H,1-8H2,(H2,14,19).
What are the key properties of 2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide has a molecular weight of 277.40 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).