1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one

C15H18N4OS2 — CID 19382376

IUPAC1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one
SMILESCCCn1c(=O)c2[nH]c(-c3cccs3)nc2n(CCC)c1=S
InChIInChI=1S/C15H18N4OS2/c1-3-7-18-13-11(14(20)19(8-4-2)15(18)21)16-12(17-13)10-6-5-9-22-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyAKMVZDXMRCPXFG-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.80
Rot. Bonds5

About 1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one

1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one (PubChem CID 19382376) has the molecular formula C15H18N4OS2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one.

Molecular Properties

Compound Name1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one
PubChem CID19382376
Molecular FormulaC15H18N4OS2
Molecular Weight334.47 g/mol
Exact Mass334.09
IUPAC Name1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one
SMILESCCCn1c(=O)c2[nH]c(-c3cccs3)nc2n(CCC)c1=S
InChIInChI=1S/C15H18N4OS2/c1-3-7-18-13-11(14(20)19(8-4-2)15(18)21)16-12(17-13)10-6-5-9-22-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyAKMVZDXMRCPXFG-UHFFFAOYSA-N
XLogP3.80
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one?
The IUPAC name of 1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one (CID 19382376) is 1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one.
What is the SMILES notation for 1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one?
The canonical SMILES for 1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one is CCCn1c(=O)c2[nH]c(-c3cccs3)nc2n(CCC)c1=S.
What is the InChIKey of 1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one?
The InChIKey is AKMVZDXMRCPXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS2/c1-3-7-18-13-11(14(20)19(8-4-2)15(18)21)16-12(17-13)10-6-5-9-22-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one?
1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one has a molecular weight of 334.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one is sourced from PubChem (CID 19382376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).