4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione

C11H13N3S — CID 10331030

IUPAC4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione
SMILESCC12CCNC(=S)N1c1ccccc1N2
InChIInChI=1S/C11H13N3S/c1-11-6-7-12-10(15)14(11)9-5-3-2-4-8(9)13-11/h2-5,13H,6-7H2,1H3,(H,12,15)
InChIKeyXGRAXYGWOZAFDP-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.91
Rot. Bonds

About 4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione

4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione (PubChem CID 10331030) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione.

Molecular Properties

Compound Name4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione
PubChem CID10331030
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione
SMILESCC12CCNC(=S)N1c1ccccc1N2
InChIInChI=1S/C11H13N3S/c1-11-6-7-12-10(15)14(11)9-5-3-2-4-8(9)13-11/h2-5,13H,6-7H2,1H3,(H,12,15)
InChIKeyXGRAXYGWOZAFDP-UHFFFAOYSA-N
XLogP1.91
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione with MolForge

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

Launch Full Analysis

Related Compounds

2,2-dimethyl-3-phenyl-1H-benzimidazole
CID 145358032
2,2,4-trimethyl-1,3-dihydroquinoxaline;hydrochloride
CID 134691155
4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane
CID 142006260
2-hydroxy-3a-methyl-4H-pyrrolo[1,2-a]benzimidazol-1-one
CID 20899687
(3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
CID 41286244
spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane]
CID 131150820
2,2-dimethyl-1,3-dihydroindole;ethane
CID 90930598
12-methyl-10,13-diazatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene
CID 20710448
(3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
CID 86337079
2,3-dimethyl-2-phenyl-1H-benzimidazole
CID 70875592
3,3-dimethyl-2,4-dihydroquinoxaline-1-carboxamide
CID 140737605
3-(2-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 121224655

Frequently Asked Questions

What is the IUPAC name of 4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione?
The IUPAC name of 4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione (CID 10331030) is 4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione.
What is the SMILES notation for 4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione?
The canonical SMILES for 4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione is CC12CCNC(=S)N1c1ccccc1N2.
What is the InChIKey of 4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione?
The InChIKey is XGRAXYGWOZAFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-11-6-7-12-10(15)14(11)9-5-3-2-4-8(9)13-11/h2-5,13H,6-7H2,1H3,(H,12,15).
What are the key properties of 4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione?
4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione has a molecular weight of 219.31 g/mol, XLogP of 1.91, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione is sourced from PubChem (CID 10331030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).