[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol

C22H26N2S2 — CID 139169547

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C(S)S)c(C)c1
InChIInChI=1S/C22H26N2S2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22(25)26)20-17(5)11-14(2)12-18(20)6/h7-12,25-26H,1-6H3
InChIKeyYCWOFHYIPMZVLJ-UHFFFAOYSA-N
MW382.60 g/mol
LogP6.32
Rot. Bonds2

About [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol

[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol (PubChem CID 139169547) has the molecular formula C22H26N2S2 and a molecular weight of 382.60 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol
PubChem CID139169547
Molecular FormulaC22H26N2S2
Molecular Weight382.60 g/mol
Exact Mass382.15
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C(S)S)c(C)c1
InChIInChI=1S/C22H26N2S2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22(25)26)20-17(5)11-14(2)12-18(20)6/h7-12,25-26H,1-6H3
InChIKeyYCWOFHYIPMZVLJ-UHFFFAOYSA-N
XLogP6.32
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.60
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol
CID 71730840
CID 139244845
CID 139244845
2,2-dimethyl-1,3-bis(2,4,6-trimethylphenyl)imidazole
CID 134386547
2,4,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine
CID 20749003
CID 59380818
CID 59380818
3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propan-1-ol
CID 5255189
1-(2,4,6-trimethylphenyl)-2,5-dihydropyrrole
CID 171371589
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;chloronickel
CID 138962644
2,2-dimethoxy-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazasilole
CID 58249843
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane
CID 5256746
2-methyl-1-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroindol-4-amine
CID 63466077
1,3-bis(2,4,6-trimethylphenyl)imidazole-2-selone
CID 122228843

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol (CID 139169547) is [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol is Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C(S)S)c(C)c1.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol?
The InChIKey is YCWOFHYIPMZVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2S2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22(25)26)20-17(5)11-14(2)12-18(20)6/h7-12,25-26H,1-6H3.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol?
[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol has a molecular weight of 382.60 g/mol, XLogP of 6.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol is sourced from PubChem (CID 139169547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).