[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate

C12H20N2S2-2 — CID 102318316

IUPAC[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate
SMILESCC1=C(C)N(C(C)C)C(=C([S-])[S-])N1C(C)C
InChIInChI=1S/C12H22N2S2/c1-7(2)13-9(5)10(6)14(8(3)4)11(13)12(15)16/h7-8,15-16H,1-6H3/p-2
InChIKeyYCOXLVURAWACMG-UHFFFAOYSA-L
MW256.44 g/mol
LogP2.89
Rot. Bonds2

About [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate

[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate (PubChem CID 102318316) has the molecular formula C12H20N2S2-2 and a molecular weight of 256.44 g/mol. Its IUPAC name is [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate.

Molecular Properties

Compound Name[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate
PubChem CID102318316
Molecular FormulaC12H20N2S2-2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC Name[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate
SMILESCC1=C(C)N(C(C)C)C(=C([S-])[S-])N1C(C)C
InChIInChI=1S/C12H22N2S2/c1-7(2)13-9(5)10(6)14(8(3)4)11(13)12(15)16/h7-8,15-16H,1-6H3/p-2
InChIKeyYCOXLVURAWACMG-UHFFFAOYSA-L
XLogP2.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4,5-Dimethyl-1,3-di(propan-2-yl)imidazole-2-thione
CID 11052977
CID 12077249
CID 12077249
1,3-Diisopropyl-4,5-dimethyl-imidazol-2-ylidene
CID 12081911
1,3-diethyl-4,5-dimethyl-2H-imidazole
CID 15740745
2,4,5-trimethyl-1,3-di(propan-2-yl)-2H-imidazole
CID 126695152
1,3-Diethyl-4,5-dimethylimidazole-2-thione
CID 11116724
4,5-Dimethyl-1,3-di(propan-2-yl)imidazole-2-tellone
CID 86174855
Dibromo-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-lambda4-sulfane
CID 139124264
1-ethyl-3,4,5-trimethyl-2H-imidazole
CID 21977199
1,2,3,4,5-pentamethyl-2H-imidazole
CID 21977208
1-ethyl-2,3,4,5-tetramethyl-2H-imidazole
CID 23077190
1,2,4,5-tetramethyl-3-propan-2-yl-2H-imidazole
CID 23077216

Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate?
The IUPAC name of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate (CID 102318316) is [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate.
What is the SMILES notation for [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate?
The canonical SMILES for [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate is CC1=C(C)N(C(C)C)C(=C([S-])[S-])N1C(C)C.
What is the InChIKey of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate?
The InChIKey is YCOXLVURAWACMG-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H22N2S2/c1-7(2)13-9(5)10(6)14(8(3)4)11(13)12(15)16/h7-8,15-16H,1-6H3/p-2.
What are the key properties of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate?
[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate has a molecular weight of 256.44 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]methanedithiolate is sourced from PubChem (CID 102318316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).