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

C8H11N3S2 — CID 3872569

IUPAC4-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCSCc1[nH]c(=S)nc2c1CCN2
InChIInChI=1S/C8H11N3S2/c1-13-4-6-5-2-3-9-7(5)11-8(12)10-6/h2-4H2,1H3,(H2,9,10,11,12)
InChIKeyADYRFOCTZSLVRG-UHFFFAOYSA-N
MW213.33 g/mol
LogP1.97
Rot. Bonds2

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

4-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 3872569) has the molecular formula C8H11N3S2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID3872569
Molecular FormulaC8H11N3S2
Molecular Weight213.33 g/mol
Exact Mass213.04
IUPAC Name4-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCSCc1[nH]c(=S)nc2c1CCN2
InChIInChI=1S/C8H11N3S2/c1-13-4-6-5-2-3-9-7(5)11-8(12)10-6/h2-4H2,1H3,(H2,9,10,11,12)
InChIKeyADYRFOCTZSLVRG-UHFFFAOYSA-N
XLogP1.97
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 3872569) is 4-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is CSCc1[nH]c(=S)nc2c1CCN2.
What is the InChIKey of 4-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is ADYRFOCTZSLVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S2/c1-13-4-6-5-2-3-9-7(5)11-8(12)10-6/h2-4H2,1H3,(H2,9,10,11,12).
What are the key properties of 4-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 213.33 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 3872569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).