3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

C15H16N4S2 — CID 4916058

IUPAC3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESCc1nc(N(C)C)c2sc(=S)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H16N4S2/c1-10-16-13(18(2)3)12-14(17-10)19(15(20)21-12)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKeyWRVFDQPUWBRFAF-UHFFFAOYSA-N
MW316.46 g/mol
LogP3.65
Rot. Bonds3

About 3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (PubChem CID 4916058) has the molecular formula C15H16N4S2 and a molecular weight of 316.46 g/mol. Its IUPAC name is 3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
PubChem CID4916058
Molecular FormulaC15H16N4S2
Molecular Weight316.46 g/mol
Exact Mass316.08
IUPAC Name3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESCc1nc(N(C)C)c2sc(=S)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H16N4S2/c1-10-16-13(18(2)3)12-14(17-10)19(15(20)21-12)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKeyWRVFDQPUWBRFAF-UHFFFAOYSA-N
XLogP3.65
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 53.65
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-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The IUPAC name of 3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (CID 4916058) is 3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.
What is the SMILES notation for 3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The canonical SMILES for 3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is Cc1nc(N(C)C)c2sc(=S)n(Cc3ccccc3)c2n1.
What is the InChIKey of 3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The InChIKey is WRVFDQPUWBRFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S2/c1-10-16-13(18(2)3)12-14(17-10)19(15(20)21-12)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3.
What are the key properties of 3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione has a molecular weight of 316.46 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(dimethylamino)-5-methyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is sourced from PubChem (CID 4916058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).