3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione

C7H6N4O2S — CID 74721748

IUPAC3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione
SMILESCN1C(=O)C2N=CC(=O)NC2=NC1=S
InChIInChI=1S/C7H6N4O2S/c1-11-6(13)4-5(10-7(11)14)9-3(12)2-8-4/h2,4H,1H3,(H,9,10,12,14)
InChIKeyUTAVYDHFAJIWKY-UHFFFAOYSA-N
MW210.22 g/mol
LogP-1.29
Rot. Bonds

About 3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione

3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione (PubChem CID 74721748) has the molecular formula C7H6N4O2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione.

Molecular Properties

Compound Name3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione
PubChem CID74721748
Molecular FormulaC7H6N4O2S
Molecular Weight210.22 g/mol
Exact Mass210.02
IUPAC Name3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione
SMILESCN1C(=O)C2N=CC(=O)NC2=NC1=S
InChIInChI=1S/C7H6N4O2S/c1-11-6(13)4-5(10-7(11)14)9-3(12)2-8-4/h2,4H,1H3,(H,9,10,12,14)
InChIKeyUTAVYDHFAJIWKY-UHFFFAOYSA-N
XLogP-1.29
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7,8-Dihydroxanthopterin
CID 136648281
8-methyl-2-sulfanylidene-4aH-pteridine-4,7-dione
CID 145918482
3,4a,7,8-tetrahydro-2H-pteridin-4-one
CID 57074695
2-methyl-8-propan-2-yl-4a,8a-dihydro-3H-pteridine-4,7-dione
CID 129133631
2-amino-8-propan-2-yl-4a,8a-dihydro-3H-pteridine-4,7-dione
CID 129133637
2-amino-8-methyl-4a,8a-dihydro-3H-pteridine-4,7-dione
CID 129144078
2-amino-8-butan-2-yl-4a,8a-dihydro-3H-pteridine-4,7-dione
CID 129144079
4a,8-Dihydropteridine-2,4,7-trione
CID 23422163
3,6-Dimethyl-4a,8-dihydropteridine-2,4,7-trione
CID 23422192
3-methyl-2-sulfanylidene-4aH-pteridin-4-one
CID 73198368

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione?
The IUPAC name of 3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione (CID 74721748) is 3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione.
What is the SMILES notation for 3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione?
The canonical SMILES for 3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione is CN1C(=O)C2N=CC(=O)NC2=NC1=S.
What is the InChIKey of 3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione?
The InChIKey is UTAVYDHFAJIWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2S/c1-11-6(13)4-5(10-7(11)14)9-3(12)2-8-4/h2,4H,1H3,(H,9,10,12,14).
What are the key properties of 3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione?
3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione has a molecular weight of 210.22 g/mol, XLogP of -1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanylidene-4a,8-dihydropteridine-4,7-dione is sourced from PubChem (CID 74721748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).