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

C12H18N4S — CID 3504385

IUPAC4-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCN1CCCC(c2[nH]c(=S)nc3c2CCN3)C1
InChIInChI=1S/C12H18N4S/c1-16-6-2-3-8(7-16)10-9-4-5-13-11(9)15-12(17)14-10/h8H,2-7H2,1H3,(H2,13,14,15,17)
InChIKeyXEHKTICTEGSCPI-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.92
Rot. Bonds1

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

4-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 3504385) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID3504385
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name4-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCN1CCCC(c2[nH]c(=S)nc3c2CCN3)C1
InChIInChI=1S/C12H18N4S/c1-16-6-2-3-8(7-16)10-9-4-5-13-11(9)15-12(17)14-10/h8H,2-7H2,1H3,(H2,13,14,15,17)
InChIKeyXEHKTICTEGSCPI-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
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-Ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3504387
4-(1-Ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3504388
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-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 3504385) is 4-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is CN1CCCC(c2[nH]c(=S)nc3c2CCN3)C1.
What is the InChIKey of 4-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is XEHKTICTEGSCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-16-6-2-3-8(7-16)10-9-4-5-13-11(9)15-12(17)14-10/h8H,2-7H2,1H3,(H2,13,14,15,17).
What are the key properties of 4-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 250.37 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 3504385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).