7H-pyrrolo[2,3-d]pyrimidine-4-thiolate

C6H4N3S- — CID 59609036

IUPAC7H-pyrrolo[2,3-d]pyrimidine-4-thiolate
SMILES[S-]c1ncnc2[nH]ccc12
InChIInChI=1S/C6H5N3S/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)/p-1
InChIKeyHTDPDLVWFWOIBZ-UHFFFAOYSA-M
MW150.19 g/mol
LogP0.86
Rot. Bonds

About 7H-pyrrolo[2,3-d]pyrimidine-4-thiolate

7H-pyrrolo[2,3-d]pyrimidine-4-thiolate (PubChem CID 59609036) has the molecular formula C6H4N3S- and a molecular weight of 150.19 g/mol. Its IUPAC name is 7H-pyrrolo[2,3-d]pyrimidine-4-thiolate.

Molecular Properties

Compound Name7H-pyrrolo[2,3-d]pyrimidine-4-thiolate
PubChem CID59609036
Molecular FormulaC6H4N3S-
Molecular Weight150.19 g/mol
Exact Mass150.01
IUPAC Name7H-pyrrolo[2,3-d]pyrimidine-4-thiolate
SMILES[S-]c1ncnc2[nH]ccc12
InChIInChI=1S/C6H5N3S/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)/p-1
InChIKeyHTDPDLVWFWOIBZ-UHFFFAOYSA-M
XLogP0.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.19
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-7H-pyrrolo[2,3-d]pyrimidine
CID 77134589
7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736352
N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651
4-(fluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 142574981
4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 172694459
4-prop-1-enyl-7H-pyrrolo[2,3-d]pyrimidine
CID 73037755
4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 145324859
4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 123796055
4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol
CID 122242422
4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 68906170
4-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 24963935
N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 76848839

Frequently Asked Questions

What is the IUPAC name of 7H-pyrrolo[2,3-d]pyrimidine-4-thiolate?
The IUPAC name of 7H-pyrrolo[2,3-d]pyrimidine-4-thiolate (CID 59609036) is 7H-pyrrolo[2,3-d]pyrimidine-4-thiolate.
What is the SMILES notation for 7H-pyrrolo[2,3-d]pyrimidine-4-thiolate?
The canonical SMILES for 7H-pyrrolo[2,3-d]pyrimidine-4-thiolate is [S-]c1ncnc2[nH]ccc12.
What is the InChIKey of 7H-pyrrolo[2,3-d]pyrimidine-4-thiolate?
The InChIKey is HTDPDLVWFWOIBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5N3S/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)/p-1.
What are the key properties of 7H-pyrrolo[2,3-d]pyrimidine-4-thiolate?
7H-pyrrolo[2,3-d]pyrimidine-4-thiolate has a molecular weight of 150.19 g/mol, XLogP of 0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-pyrrolo[2,3-d]pyrimidine-4-thiolate is sourced from PubChem (CID 59609036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).