7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione

C26H32N6S2 — CID 52948241

IUPAC7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione
SMILESCC1(C)CC2(C)Nc3cc(-c4ccc5c(c4)NC4(C)CC(C)(C)NC(=S)N54)ccc3N2C(=S)N1
InChIInChI=1S/C26H32N6S2/c1-23(2)13-25(5)27-17-11-15(7-9-19(17)31(25)21(33)29-23)16-8-10-20-18(12-16)28-26(6)14-24(3,4)30-22(34)32(20)26/h7-12,27-28H,13-14H2,1-6H3,(H,29,33)(H,30,34)
InChIKeyYRCQSKRHPCULTG-UHFFFAOYSA-N
MW492.72 g/mol
LogP5.36
Rot. Bonds1

About 7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione

7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione (PubChem CID 52948241) has the molecular formula C26H32N6S2 and a molecular weight of 492.72 g/mol. Its IUPAC name is 7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione.

Molecular Properties

Compound Name7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione
PubChem CID52948241
Molecular FormulaC26H32N6S2
Molecular Weight492.72 g/mol
Exact Mass492.21
IUPAC Name7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione
SMILESCC1(C)CC2(C)Nc3cc(-c4ccc5c(c4)NC4(C)CC(C)(C)NC(=S)N54)ccc3N2C(=S)N1
InChIInChI=1S/C26H32N6S2/c1-23(2)13-25(5)27-17-11-15(7-9-19(17)31(25)21(33)29-23)16-8-10-20-18(12-16)28-26(6)14-24(3,4)30-22(34)32(20)26/h7-12,27-28H,13-14H2,1-6H3,(H,29,33)(H,30,34)
InChIKeyYRCQSKRHPCULTG-UHFFFAOYSA-N
XLogP5.36
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.72
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[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

CID 802901
CID 802901
CID 10618608
CID 10618608
CID 10738253
CID 10738253
CID 11452896
CID 11452896
CID 10247457
CID 10247457
CID 5470861
CID 5470861
CID 3005423
CID 3005423
CID 56834885
CID 56834885
CID 88046131
CID 88046131
CID 141275425
CID 141275425
CID 11035571
CID 11035571
CID 91547816
CID 91547816

Frequently Asked Questions

What is the IUPAC name of 7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione?
The IUPAC name of 7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione (CID 52948241) is 7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione.
What is the SMILES notation for 7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione?
The canonical SMILES for 7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione is CC1(C)CC2(C)Nc3cc(-c4ccc5c(c4)NC4(C)CC(C)(C)NC(=S)N54)ccc3N2C(=S)N1.
What is the InChIKey of 7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione?
The InChIKey is YRCQSKRHPCULTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6S2/c1-23(2)13-25(5)27-17-11-15(7-9-19(17)31(25)21(33)29-23)16-8-10-20-18(12-16)28-26(6)14-24(3,4)30-22(34)32(20)26/h7-12,27-28H,13-14H2,1-6H3,(H,29,33)(H,30,34).
What are the key properties of 7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione?
7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione has a molecular weight of 492.72 g/mol, XLogP of 5.36, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione is sourced from PubChem (CID 52948241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).