ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione

C9H13N3S — CID 144823545

IUPACethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCC.Cn1cc2cc[nH]c2nc1=S
InChIInChI=1S/C7H7N3S.C2H6/c1-10-4-5-2-3-8-6(5)9-7(10)11;1-2/h2-4H,1H3,(H,8,9,11);1-2H3
InChIKeyNXKJQKCSKDNHFI-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.66
Rot. Bonds

About ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione

ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 144823545) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Nameethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID144823545
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Nameethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCC.Cn1cc2cc[nH]c2nc1=S
InChIInChI=1S/C7H7N3S.C2H6/c1-10-4-5-2-3-8-6(5)9-7(10)11;1-2/h2-4H,1H3,(H,8,9,11);1-2H3
InChIKeyNXKJQKCSKDNHFI-UHFFFAOYSA-N
XLogP2.66
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.66
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 ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (CID 144823545) is ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is CC.Cn1cc2cc[nH]c2nc1=S.
What is the InChIKey of ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is NXKJQKCSKDNHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S.C2H6/c1-10-4-5-2-3-8-6(5)9-7(10)11;1-2/h2-4H,1H3,(H,8,9,11);1-2H3.
What are the key properties of ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 195.29 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 144823545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).