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

C12H18N4S — CID 5216842

IUPAC4-(1-methylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCN1CCCCC1c1[nH]c(=S)nc2c1CCN2
InChIInChI=1S/C12H18N4S/c1-16-7-3-2-4-9(16)10-8-5-6-13-11(8)15-12(17)14-10/h9H,2-7H2,1H3,(H2,13,14,15,17)
InChIKeyQKHCJWJYAUARDT-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.26
Rot. Bonds1

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

4-(1-methylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 5216842) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-(1-methylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(1-methylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID5216842
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name4-(1-methylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCN1CCCCC1c1[nH]c(=S)nc2c1CCN2
InChIInChI=1S/C12H18N4S/c1-16-7-3-2-4-9(16)10-8-5-6-13-11(8)15-12(17)14-10/h9H,2-7H2,1H3,(H2,13,14,15,17)
InChIKeyQKHCJWJYAUARDT-UHFFFAOYSA-N
XLogP2.26
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.26
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

7-[(3R)-3-aminopiperidin-1-yl]-1,3,5,6-tetrahydroimidazo[4,5-b]pyridine-2-thione
CID 71023710
(8S)-N,6,9-triethyl-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide
CID 130218791
4-(1-Methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3500810
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]pyrimidine-2-thione
CID 3504388
4-(1-Ethylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3504390
4-(Piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3542565
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
4-(Piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 4313608

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-(1-methylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 5216842) is 4-(1-methylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(1-methylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-(1-methylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is CN1CCCCC1c1[nH]c(=S)nc2c1CCN2.
What is the InChIKey of 4-(1-methylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is QKHCJWJYAUARDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-16-7-3-2-4-9(16)10-8-5-6-13-11(8)15-12(17)14-10/h9H,2-7H2,1H3,(H2,13,14,15,17).
What are the key properties of 4-(1-methylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-(1-methylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 250.37 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 5216842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).