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

C12H18N4S — CID 3542565

IUPAC4-(piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESS=c1nc2c(c(CN3CCCCC3)[nH]1)CCN2
InChIInChI=1S/C12H18N4S/c17-12-14-10(8-16-6-2-1-3-7-16)9-4-5-13-11(9)15-12/h1-8H2,(H2,13,14,15,17)
InChIKeyPVEDQJYBBRJLSU-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.09
Rot. Bonds2

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

4-(piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 3542565) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-(piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID3542565
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name4-(piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESS=c1nc2c(c(CN3CCCCC3)[nH]1)CCN2
InChIInChI=1S/C12H18N4S/c17-12-14-10(8-16-6-2-1-3-7-16)9-4-5-13-11(9)15-12/h1-8H2,(H2,13,14,15,17)
InChIKeyPVEDQJYBBRJLSU-UHFFFAOYSA-N
XLogP2.09
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.09
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-(Piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3447840
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-(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
4-(1-Ethylpiperidin-4-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4323444

Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-(piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 3542565) is 4-(piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-(piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is S=c1nc2c(c(CN3CCCCC3)[nH]1)CCN2.
What is the InChIKey of 4-(piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is PVEDQJYBBRJLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c17-12-14-10(8-16-6-2-1-3-7-16)9-4-5-13-11(9)15-12/h1-8H2,(H2,13,14,15,17).
What are the key properties of 4-(piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-(piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 250.37 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 3542565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).