7H-purine thiocyanate

C6H4N5S- — CID 19026223

IUPAC7H-purine thiocyanate
SMILESN#C[S-].c1ncc2[nH]cnc2n1
InChIInChI=1S/C5H4N4.CHNS/c1-4-5(8-2-6-1)9-3-7-4;2-1-3/h1-3H,(H,6,7,8,9);3H/p-1
InChIKeyJMYCGCACDAVKFE-UHFFFAOYSA-M
MW178.20 g/mol
LogP0.37
Rot. Bonds

About 7H-purine thiocyanate

7H-purine thiocyanate (PubChem CID 19026223) has the molecular formula C6H4N5S- and a molecular weight of 178.20 g/mol. Its IUPAC name is 7H-purine thiocyanate.

Molecular Properties

Compound Name7H-purine thiocyanate
PubChem CID19026223
Molecular FormulaC6H4N5S-
Molecular Weight178.20 g/mol
Exact Mass178.02
IUPAC Name7H-purine thiocyanate
SMILESN#C[S-].c1ncc2[nH]cnc2n1
InChIInChI=1S/C5H4N4.CHNS/c1-4-5(8-2-6-1)9-3-7-4;2-1-3/h1-3H,(H,6,7,8,9);3H/p-1
InChIKeyJMYCGCACDAVKFE-UHFFFAOYSA-M
XLogP0.37
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7H-purine thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7H-purine;trihydrochloride
CID 141012213
adamantane;7H-purine
CID 175120168
dihydroxy(oxo)phosphanium;7H-purine
CID 23509246
gold;7H-purine;pyrimidine
CID 160695672
7H-purine;trihydroxy(sulfanylidene)-λ5-phosphane
CID 23072308
ethanol;7H-purine
CID 134205486
7H-purine;pyridazine
CID 159359816
2-[bis(2-hydroxyethyl)amino]ethanol;7H-purine
CID 159888694
piperazine;7H-purine;pyridazine
CID 174875966
2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride
CID 174898105
7H-purine;1H-pyridin-2-one
CID 158035118
phenylmethoxymethylbenzene;7H-purine
CID 71212113

Frequently Asked Questions

What is the IUPAC name of 7H-purine thiocyanate?
The IUPAC name of 7H-purine thiocyanate (CID 19026223) is 7H-purine thiocyanate.
What is the SMILES notation for 7H-purine thiocyanate?
The canonical SMILES for 7H-purine thiocyanate is N#C[S-].c1ncc2[nH]cnc2n1.
What is the InChIKey of 7H-purine thiocyanate?
The InChIKey is JMYCGCACDAVKFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4N4.CHNS/c1-4-5(8-2-6-1)9-3-7-4;2-1-3/h1-3H,(H,6,7,8,9);3H/p-1.
What are the key properties of 7H-purine thiocyanate?
7H-purine thiocyanate has a molecular weight of 178.20 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-purine thiocyanate is sourced from PubChem (CID 19026223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).