2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C13H20N4S2 — CID 106481666

IUPAC2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCN1CCCN(C)C(c2nc(=S)c3c([nH]2)CSC3)C1
InChIInChI=1S/C13H20N4S2/c1-16-4-3-5-17(2)11(6-16)12-14-10-8-19-7-9(10)13(18)15-12/h11H,3-8H2,1-2H3,(H,14,15,18)
InChIKeyFISVQOKUINPLCE-UHFFFAOYSA-N
MW296.47 g/mol
LogP2.19
Rot. Bonds1

About 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481666) has the molecular formula C13H20N4S2 and a molecular weight of 296.47 g/mol. Its IUPAC name is 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481666
Molecular FormulaC13H20N4S2
Molecular Weight296.47 g/mol
Exact Mass296.11
IUPAC Name2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCN1CCCN(C)C(c2nc(=S)c3c([nH]2)CSC3)C1
InChIInChI=1S/C13H20N4S2/c1-16-4-3-5-17(2)11(6-16)12-14-10-8-19-7-9(10)13(18)15-12/h11H,3-8H2,1-2H3,(H,14,15,18)
InChIKeyFISVQOKUINPLCE-UHFFFAOYSA-N
XLogP2.19
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481666) is 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CN1CCCN(C)C(c2nc(=S)c3c([nH]2)CSC3)C1.
What is the InChIKey of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is FISVQOKUINPLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S2/c1-16-4-3-5-17(2)11(6-16)12-14-10-8-19-7-9(10)13(18)15-12/h11H,3-8H2,1-2H3,(H,14,15,18).
What are the key properties of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 296.47 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).