3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione

C9H11N3S — CID 137029353

IUPAC3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCC(C)n1cc2cc[nH]c2nc1=S
InChIInChI=1S/C9H11N3S/c1-6(2)12-5-7-3-4-10-8(7)11-9(12)13/h3-6H,1-2H3,(H,10,11,13)
InChIKeyUFPNVQPBXWGKEQ-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.67
Rot. Bonds1

About 3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione

3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 137029353) has the molecular formula C9H11N3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID137029353
Molecular FormulaC9H11N3S
Molecular Weight193.27 g/mol
Exact Mass193.07
IUPAC Name3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCC(C)n1cc2cc[nH]c2nc1=S
InChIInChI=1S/C9H11N3S/c1-6(2)12-5-7-3-4-10-8(7)11-9(12)13/h3-6H,1-2H3,(H,10,11,13)
InChIKeyUFPNVQPBXWGKEQ-UHFFFAOYSA-N
XLogP2.67
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
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 3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (CID 137029353) is 3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is CC(C)n1cc2cc[nH]c2nc1=S.
What is the InChIKey of 3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is UFPNVQPBXWGKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-6(2)12-5-7-3-4-10-8(7)11-9(12)13/h3-6H,1-2H3,(H,10,11,13).
What are the key properties of 3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 193.27 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 137029353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).