7-methyl-1H-pteridine-4-thione

C7H6N4S — CID 23423881

IUPAC7-methyl-1H-pteridine-4-thione
SMILESCc1cnc2c(=S)nc[nH]c2n1
InChIInChI=1S/C7H6N4S/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3H,1H3,(H,9,10,11,12)
InChIKeyFDNHUCFLWBYMRG-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.39
Rot. Bonds

About 7-methyl-1H-pteridine-4-thione

7-methyl-1H-pteridine-4-thione (PubChem CID 23423881) has the molecular formula C7H6N4S and a molecular weight of 178.22 g/mol. Its IUPAC name is 7-methyl-1H-pteridine-4-thione.

Molecular Properties

Compound Name7-methyl-1H-pteridine-4-thione
PubChem CID23423881
Molecular FormulaC7H6N4S
Molecular Weight178.22 g/mol
Exact Mass178.03
IUPAC Name7-methyl-1H-pteridine-4-thione
SMILESCc1cnc2c(=S)nc[nH]c2n1
InChIInChI=1S/C7H6N4S/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3H,1H3,(H,9,10,11,12)
InChIKeyFDNHUCFLWBYMRG-UHFFFAOYSA-N
XLogP1.39
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-methyl-1H-pteridine-4-thione?
The IUPAC name of 7-methyl-1H-pteridine-4-thione (CID 23423881) is 7-methyl-1H-pteridine-4-thione.
What is the SMILES notation for 7-methyl-1H-pteridine-4-thione?
The canonical SMILES for 7-methyl-1H-pteridine-4-thione is Cc1cnc2c(=S)nc[nH]c2n1.
What is the InChIKey of 7-methyl-1H-pteridine-4-thione?
The InChIKey is FDNHUCFLWBYMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3H,1H3,(H,9,10,11,12).
What are the key properties of 7-methyl-1H-pteridine-4-thione?
7-methyl-1H-pteridine-4-thione has a molecular weight of 178.22 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1H-pteridine-4-thione is sourced from PubChem (CID 23423881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).