3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione

C18H18N4S2 — CID 14690590

IUPAC3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione
SMILESCc1ccc(N2C(=S)NC3C2NC(=S)N3c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18N4S2/c1-11-3-7-13(8-4-11)21-15-16(20-17(21)23)22(18(24)19-15)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,19,24)(H,20,23)
InChIKeyLNLZQYOLSBYMQW-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.04
Rot. Bonds2

About 3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione

3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione (PubChem CID 14690590) has the molecular formula C18H18N4S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione.

Molecular Properties

Compound Name3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione
PubChem CID14690590
Molecular FormulaC18H18N4S2
Molecular Weight354.50 g/mol
Exact Mass354.10
IUPAC Name3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione
SMILESCc1ccc(N2C(=S)NC3C2NC(=S)N3c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18N4S2/c1-11-3-7-13(8-4-11)21-15-16(20-17(21)23)22(18(24)19-15)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,19,24)(H,20,23)
InChIKeyLNLZQYOLSBYMQW-UHFFFAOYSA-N
XLogP3.04
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione?
The IUPAC name of 3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione (CID 14690590) is 3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione.
What is the SMILES notation for 3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione?
The canonical SMILES for 3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione is Cc1ccc(N2C(=S)NC3C2NC(=S)N3c2ccc(C)cc2)cc1.
What is the InChIKey of 3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione?
The InChIKey is LNLZQYOLSBYMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S2/c1-11-3-7-13(8-4-11)21-15-16(20-17(21)23)22(18(24)19-15)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,19,24)(H,20,23).
What are the key properties of 3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione?
3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione has a molecular weight of 354.50 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-methylphenyl)-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione is sourced from PubChem (CID 14690590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).