4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione

C9H13N3S — CID 5031156

IUPAC4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCC(C)c1[nH]c(=S)nc2c1CCN2
InChIInChI=1S/C9H13N3S/c1-5(2)7-6-3-4-10-8(6)12-9(13)11-7/h5H,3-4H2,1-2H3,(H2,10,11,12,13)
InChIKeyKFGCQRKXNKJQJX-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.23
Rot. Bonds1

About 4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione

4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 5031156) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID5031156
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCC(C)c1[nH]c(=S)nc2c1CCN2
InChIInChI=1S/C9H13N3S/c1-5(2)7-6-3-4-10-8(6)12-9(13)11-7/h5H,3-4H2,1-2H3,(H2,10,11,12,13)
InChIKeyKFGCQRKXNKJQJX-UHFFFAOYSA-N
XLogP2.23
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 5031156) is 4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is CC(C)c1[nH]c(=S)nc2c1CCN2.
What is the InChIKey of 4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is KFGCQRKXNKJQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-5(2)7-6-3-4-10-8(6)12-9(13)11-7/h5H,3-4H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 195.29 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 5031156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).