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

C10H13N3S — CID 137029355

IUPAC5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCc1c[nH]c2nc(=S)n(C(C)C)cc12
InChIInChI=1S/C10H13N3S/c1-6(2)13-5-8-7(3)4-11-9(8)12-10(13)14/h4-6H,1-3H3,(H,11,12,14)
InChIKeyGYSHLCMKVCQSAB-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.98
Rot. Bonds1

About 5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione

5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 137029355) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID137029355
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCc1c[nH]c2nc(=S)n(C(C)C)cc12
InChIInChI=1S/C10H13N3S/c1-6(2)13-5-8-7(3)4-11-9(8)12-10(13)14/h4-6H,1-3H3,(H,11,12,14)
InChIKeyGYSHLCMKVCQSAB-UHFFFAOYSA-N
XLogP2.98
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 122543791
5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 122543792
6-fluoro-5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 122543795
6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 122544889
5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 136952484
5-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 137029357
3-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 136952482
3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 137029353
3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 137029606
3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 137029612
ethane;3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 144823545
3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione;ethane
CID 144823557

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (CID 137029355) is 5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is Cc1c[nH]c2nc(=S)n(C(C)C)cc12.
What is the InChIKey of 5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is GYSHLCMKVCQSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-6(2)13-5-8-7(3)4-11-9(8)12-10(13)14/h4-6H,1-3H3,(H,11,12,14).
What are the key properties of 5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 207.30 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 137029355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).