6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione

C20H22N4S2 — CID 45483826

IUPAC6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione
SMILESCc1cncn1CCCN1Cc2cc(Cc3ccccc3)sc2NC1=S
InChIInChI=1S/C20H22N4S2/c1-15-12-21-14-24(15)9-5-8-23-13-17-11-18(26-19(17)22-20(23)25)10-16-6-3-2-4-7-16/h2-4,6-7,11-12,14H,5,8-10,13H2,1H3,(H,22,25)
InChIKeyUQCIRXOGINVNMD-UHFFFAOYSA-N
MW382.56 g/mol
LogP4.45
Rot. Bonds6

About 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione

6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione (PubChem CID 45483826) has the molecular formula C20H22N4S2 and a molecular weight of 382.56 g/mol. Its IUPAC name is 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione
PubChem CID45483826
Molecular FormulaC20H22N4S2
Molecular Weight382.56 g/mol
Exact Mass382.13
IUPAC Name6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione
SMILESCc1cncn1CCCN1Cc2cc(Cc3ccccc3)sc2NC1=S
InChIInChI=1S/C20H22N4S2/c1-15-12-21-14-24(15)9-5-8-23-13-17-11-18(26-19(17)22-20(23)25)10-16-6-3-2-4-7-16/h2-4,6-7,11-12,14H,5,8-10,13H2,1H3,(H,22,25)
InChIKeyUQCIRXOGINVNMD-UHFFFAOYSA-N
XLogP4.45
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione?
The IUPAC name of 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione (CID 45483826) is 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione is Cc1cncn1CCCN1Cc2cc(Cc3ccccc3)sc2NC1=S.
What is the InChIKey of 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione?
The InChIKey is UQCIRXOGINVNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S2/c1-15-12-21-14-24(15)9-5-8-23-13-17-11-18(26-19(17)22-20(23)25)10-16-6-3-2-4-7-16/h2-4,6-7,11-12,14H,5,8-10,13H2,1H3,(H,22,25).
What are the key properties of 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione?
6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione has a molecular weight of 382.56 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 45483826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).