3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile

C8H7N5S — CID 660814

IUPAC3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile
SMILESN#CCCn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C8H7N5S/c9-2-1-3-13-5-12-6-7(13)10-4-11-8(6)14/h4-5H,1,3H2,(H,10,11,14)
InChIKeyPMERKZFUHYVPRN-UHFFFAOYSA-N
MW205.25 g/mol
LogP1.40
Rot. Bonds2

About 3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile

3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile (PubChem CID 660814) has the molecular formula C8H7N5S and a molecular weight of 205.25 g/mol. Its IUPAC name is 3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile
PubChem CID660814
Molecular FormulaC8H7N5S
Molecular Weight205.25 g/mol
Exact Mass205.04
IUPAC Name3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile
SMILESN#CCCn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C8H7N5S/c9-2-1-3-13-5-12-6-7(13)10-4-11-8(6)14/h4-5H,1,3H2,(H,10,11,14)
InChIKeyPMERKZFUHYVPRN-UHFFFAOYSA-N
XLogP1.40
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Mercaptopurine
CID 667490
Thioguanine
CID 2723601
9-(n-Butyl)-6-thioguanine
CID 3034500
1,9-Dihydro-9-(1-methylethyl)-6H-purine-6-thione
CID 3034512
9-Ethyl-6-mercaptopurine
CID 3032484
6-Mercapto-9-methylpurine
CID 3034000
Mls002667820
CID 4592159
9-Cyclopentyl-6-mercaptopurine
CID 3034494
9-(n-Butyl)-6-mercaptopurine
CID 3034171
7-Methyl-6-mercaptopurine
CID 3034139
6H-Purine-6-thione, 1,7-dihydro-2-amino-7-methyl-
CID 3038007
Mls000737022
CID 3720751

Frequently Asked Questions

What is the IUPAC name of 3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile?
The IUPAC name of 3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile (CID 660814) is 3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile.
What is the SMILES notation for 3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile?
The canonical SMILES for 3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile is N#CCCn1cnc2c(=S)nc[nH]c21.
What is the InChIKey of 3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile?
The InChIKey is PMERKZFUHYVPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5S/c9-2-1-3-13-5-12-6-7(13)10-4-11-8(6)14/h4-5H,1,3H2,(H,10,11,14).
What are the key properties of 3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile?
3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile has a molecular weight of 205.25 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile is sourced from PubChem (CID 660814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).