2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione

C9H8N4S3 — CID 2816604

IUPAC2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione
SMILESC=CCSc1ncc2c(=S)[nH]c(=S)[nH]c2n1
InChIInChI=1S/C9H8N4S3/c1-2-3-16-9-10-4-5-6(12-9)11-8(15)13-7(5)14/h2,4H,1,3H2,(H2,10,11,12,13,14,15)
InChIKeyIPSZSAFRARCINS-UHFFFAOYSA-N
MW268.39 g/mol
LogP3.02
Rot. Bonds3

About 2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione

2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione (PubChem CID 2816604) has the molecular formula C9H8N4S3 and a molecular weight of 268.39 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione
PubChem CID2816604
Molecular FormulaC9H8N4S3
Molecular Weight268.39 g/mol
Exact Mass267.99
IUPAC Name2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione
SMILESC=CCSc1ncc2c(=S)[nH]c(=S)[nH]c2n1
InChIInChI=1S/C9H8N4S3/c1-2-3-16-9-10-4-5-6(12-9)11-8(15)13-7(5)14/h2,4H,1,3H2,(H2,10,11,12,13,14,15)
InChIKeyIPSZSAFRARCINS-UHFFFAOYSA-N
XLogP3.02
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione?
The IUPAC name of 2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione (CID 2816604) is 2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione.
What is the SMILES notation for 2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione?
The canonical SMILES for 2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione is C=CCSc1ncc2c(=S)[nH]c(=S)[nH]c2n1.
What is the InChIKey of 2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione?
The InChIKey is IPSZSAFRARCINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4S3/c1-2-3-16-9-10-4-5-6(12-9)11-8(15)13-7(5)14/h2,4H,1,3H2,(H2,10,11,12,13,14,15).
What are the key properties of 2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione?
2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione has a molecular weight of 268.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dithione is sourced from PubChem (CID 2816604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).