3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

C24H24N4S2 — CID 3320394

IUPAC3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESCCCc1nc(N2CCC(c3ccccc3)C2)c2sc(=S)n(-c3ccccc3)c2n1
InChIInChI=1S/C24H24N4S2/c1-2-9-20-25-22(27-15-14-18(16-27)17-10-5-3-6-11-17)21-23(26-20)28(24(29)30-21)19-12-7-4-8-13-19/h3-8,10-13,18H,2,9,14-16H2,1H3
InChIKeyHWEHIMRBRBOCTP-UHFFFAOYSA-N
MW432.62 g/mol
LogP6.16
Rot. Bonds5

About 3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (PubChem CID 3320394) has the molecular formula C24H24N4S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is 3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
PubChem CID3320394
Molecular FormulaC24H24N4S2
Molecular Weight432.62 g/mol
Exact Mass432.14
IUPAC Name3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESCCCc1nc(N2CCC(c3ccccc3)C2)c2sc(=S)n(-c3ccccc3)c2n1
InChIInChI=1S/C24H24N4S2/c1-2-9-20-25-22(27-15-14-18(16-27)17-10-5-3-6-11-17)21-23(26-20)28(24(29)30-21)19-12-7-4-8-13-19/h3-8,10-13,18H,2,9,14-16H2,1H3
InChIKeyHWEHIMRBRBOCTP-UHFFFAOYSA-N
XLogP6.16
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.62
LogP ≤ 56.16
H-Bond Donors ≤ 50
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 3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The IUPAC name of 3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (CID 3320394) is 3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.
What is the SMILES notation for 3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The canonical SMILES for 3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is CCCc1nc(N2CCC(c3ccccc3)C2)c2sc(=S)n(-c3ccccc3)c2n1.
What is the InChIKey of 3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The InChIKey is HWEHIMRBRBOCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4S2/c1-2-9-20-25-22(27-15-14-18(16-27)17-10-5-3-6-11-17)21-23(26-20)28(24(29)30-21)19-12-7-4-8-13-19/h3-8,10-13,18H,2,9,14-16H2,1H3.
What are the key properties of 3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione has a molecular weight of 432.62 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is sourced from PubChem (CID 3320394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).