4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione

C13H20N4S — CID 3504388

IUPAC4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCN1CCCC(c2[nH]c(=S)nc3c2CCN3)C1
InChIInChI=1S/C13H20N4S/c1-2-17-7-3-4-9(8-17)11-10-5-6-14-12(10)16-13(18)15-11/h9H,2-8H2,1H3,(H2,14,15,16,18)
InChIKeyLHMBBEPMIYODHZ-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.31
Rot. Bonds2

About 4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione

4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 3504388) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID3504388
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCN1CCCC(c2[nH]c(=S)nc3c2CCN3)C1
InChIInChI=1S/C13H20N4S/c1-2-17-7-3-4-9(8-17)11-10-5-6-14-12(10)16-13(18)15-11/h9H,2-8H2,1H3,(H2,14,15,16,18)
InChIKeyLHMBBEPMIYODHZ-UHFFFAOYSA-N
XLogP2.31
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3297399
4-(1-Methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3454455
4-(1-Methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3504385
4-(1-Ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3504387
4-(Piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3542565
4-(1-Ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3606491
4-(1-Methylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3662376
4-(1-Ethylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3890344
4-(2-Piperidin-1-ylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3900203
4-(1-Methylpiperidin-4-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3964110
4-Butyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4022870
4-(1-Ethylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4201905

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 3504388) is 4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is CCN1CCCC(c2[nH]c(=S)nc3c2CCN3)C1.
What is the InChIKey of 4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is LHMBBEPMIYODHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-2-17-7-3-4-9(8-17)11-10-5-6-14-12(10)16-13(18)15-11/h9H,2-8H2,1H3,(H2,14,15,16,18).
What are the key properties of 4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 264.40 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 3504388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).