2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione

C7H6N4S2 — CID 146673967

IUPAC2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione
SMILESCSc1ncc2c(=S)nc[nH]c2n1
InChIInChI=1S/C7H6N4S2/c1-13-7-8-2-4-5(11-7)9-3-10-6(4)12/h2-3H,1H3,(H,8,9,10,11,12)
InChIKeyKHGVGYVQSLHBHK-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.80
Rot. Bonds1

About 2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione

2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione (PubChem CID 146673967) has the molecular formula C7H6N4S2 and a molecular weight of 210.29 g/mol. Its IUPAC name is 2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione.

Molecular Properties

Compound Name2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione
PubChem CID146673967
Molecular FormulaC7H6N4S2
Molecular Weight210.29 g/mol
Exact Mass210.00
IUPAC Name2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione
SMILESCSc1ncc2c(=S)nc[nH]c2n1
InChIInChI=1S/C7H6N4S2/c1-13-7-8-2-4-5(11-7)9-3-10-6(4)12/h2-3H,1H3,(H,8,9,10,11,12)
InChIKeyKHGVGYVQSLHBHK-UHFFFAOYSA-N
XLogP1.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.80
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

2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione
CID 54594145
2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142697569
7-methyl-1H-pteridine-4-thione
CID 23423881
4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 5324414
1H-pyrido[2,3-d]pyrimidine-4-thione
CID 5382377
5-methyl-2,4-bis(methylsulfanyl)pyrimidine
CID 11401210
CID 89062304
CID 89062304
3,7-dihydropurine-6-thione;platinum
CID 71358741
(6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate
CID 171546442
5-fluoro-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 21077592
5-bromo-4-fluoro-2-methylsulfanylpyrimidine
CID 167727810
7-chloro-2-methylsulfanyl-5H-pyrrolo[3,2-d]pyrimidine
CID 139269700

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione?
The IUPAC name of 2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione (CID 146673967) is 2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione.
What is the SMILES notation for 2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione?
The canonical SMILES for 2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione is CSc1ncc2c(=S)nc[nH]c2n1.
What is the InChIKey of 2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione?
The InChIKey is KHGVGYVQSLHBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S2/c1-13-7-8-2-4-5(11-7)9-3-10-6(4)12/h2-3H,1H3,(H,8,9,10,11,12).
What are the key properties of 2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione?
2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione has a molecular weight of 210.29 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5-thione is sourced from PubChem (CID 146673967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).