4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione

C10H6N4OS3 — CID 135456505

IUPAC4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione
SMILESS=c1nc2[nH]c(=S)[nH]c(=S)c2c(-c2ccco2)[nH]1
InChIInChI=1S/C10H6N4OS3/c16-8-5-6(4-2-1-3-15-4)11-9(17)12-7(5)13-10(18)14-8/h1-3H,(H3,11,12,13,14,16,17,18)
InChIKeySGRJIZNVPWKLRL-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.67
Rot. Bonds1

About 4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione

4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione (PubChem CID 135456505) has the molecular formula C10H6N4OS3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione.

Molecular Properties

Compound Name4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione
PubChem CID135456505
Molecular FormulaC10H6N4OS3
Molecular Weight294.39 g/mol
Exact Mass293.97
IUPAC Name4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione
SMILESS=c1nc2[nH]c(=S)[nH]c(=S)c2c(-c2ccco2)[nH]1
InChIInChI=1S/C10H6N4OS3/c16-8-5-6(4-2-1-3-15-4)11-9(17)12-7(5)13-10(18)14-8/h1-3H,(H3,11,12,13,14,16,17,18)
InChIKeySGRJIZNVPWKLRL-UHFFFAOYSA-N
XLogP3.67
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione?
The IUPAC name of 4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione (CID 135456505) is 4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione.
What is the SMILES notation for 4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione?
The canonical SMILES for 4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione is S=c1nc2[nH]c(=S)[nH]c(=S)c2c(-c2ccco2)[nH]1.
What is the InChIKey of 4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione?
The InChIKey is SGRJIZNVPWKLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4OS3/c16-8-5-6(4-2-1-3-15-4)11-9(17)12-7(5)13-10(18)14-8/h1-3H,(H3,11,12,13,14,16,17,18).
What are the key properties of 4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione?
4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione has a molecular weight of 294.39 g/mol, XLogP of 3.67, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-3,8-dihydropyrimido[4,5-d]pyrimidine-2,5,7-trithione is sourced from PubChem (CID 135456505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).