3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione

C14H19N3S — CID 10332895

IUPAC3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione
SMILESCc1ccc2c(c1)NC1(C)CC(C)(C)NC(=S)N21
InChIInChI=1S/C14H19N3S/c1-9-5-6-11-10(7-9)15-14(4)8-13(2,3)16-12(18)17(11)14/h5-7,15H,8H2,1-4H3,(H,16,18)
InChIKeyAPFZTKMRJFGCOS-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.00
Rot. Bonds

About 3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione

3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione (PubChem CID 10332895) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione.

Molecular Properties

Compound Name3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione
PubChem CID10332895
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione
SMILESCc1ccc2c(c1)NC1(C)CC(C)(C)NC(=S)N21
InChIInChI=1S/C14H19N3S/c1-9-5-6-11-10(7-9)15-14(4)8-13(2,3)16-12(18)17(11)14/h5-7,15H,8H2,1-4H3,(H,16,18)
InChIKeyAPFZTKMRJFGCOS-UHFFFAOYSA-N
XLogP3.00
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione?
The IUPAC name of 3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione (CID 10332895) is 3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione.
What is the SMILES notation for 3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione?
The canonical SMILES for 3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione is Cc1ccc2c(c1)NC1(C)CC(C)(C)NC(=S)N21.
What is the InChIKey of 3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione?
The InChIKey is APFZTKMRJFGCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-9-5-6-11-10(7-9)15-14(4)8-13(2,3)16-12(18)17(11)14/h5-7,15H,8H2,1-4H3,(H,16,18).
What are the key properties of 3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione?
3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione has a molecular weight of 261.39 g/mol, XLogP of 3.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione is sourced from PubChem (CID 10332895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).