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

C9H13N3S2 — CID 3615411

IUPAC4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCSCCc1[nH]c(=S)nc2c1CCN2
InChIInChI=1S/C9H13N3S2/c1-14-5-3-7-6-2-4-10-8(6)12-9(13)11-7/h2-5H2,1H3,(H2,10,11,12,13)
InChIKeyWWUXFCIWEIPPBQ-UHFFFAOYSA-N
MW227.36 g/mol
LogP2.01
Rot. Bonds3

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

4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 3615411) has the molecular formula C9H13N3S2 and a molecular weight of 227.36 g/mol. Its IUPAC name is 4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID3615411
Molecular FormulaC9H13N3S2
Molecular Weight227.36 g/mol
Exact Mass227.06
IUPAC Name4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCSCCc1[nH]c(=S)nc2c1CCN2
InChIInChI=1S/C9H13N3S2/c1-14-5-3-7-6-2-4-10-8(6)12-9(13)11-7/h2-5H2,1H3,(H2,10,11,12,13)
InChIKeyWWUXFCIWEIPPBQ-UHFFFAOYSA-N
XLogP2.01
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione with MolForge

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Related Compounds

4-Ethyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3359763
4-(Methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3872569
4-Tert-butyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3888109
4-Butyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4022870
4-(2-Methylpropyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4424835
4-Propyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4426516
4-(Methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 5022898
4-Propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 5031156
4-(2-Methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 5104721
4-(Methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione
CID 83871508
4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione
CID 83871669

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 3615411) is 4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is CSCCc1[nH]c(=S)nc2c1CCN2.
What is the InChIKey of 4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is WWUXFCIWEIPPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S2/c1-14-5-3-7-6-2-4-10-8(6)12-9(13)11-7/h2-5H2,1H3,(H2,10,11,12,13).
What are the key properties of 4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 227.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 3615411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).