1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol

C21H26N2S — CID 71730840

IUPAC1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2S)c(C)c1
InChIInChI=1S/C21H26N2S/c1-13-9-15(3)19(16(4)10-13)22-7-8-23(21(22)24)20-17(5)11-14(2)12-18(20)6/h7-12,21,24H,1-6H3
InChIKeyKVHAZRAZYMUVHL-UHFFFAOYSA-N
MW338.52 g/mol
LogP5.55
Rot. Bonds2

About 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol

1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol (PubChem CID 71730840) has the molecular formula C21H26N2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol
PubChem CID71730840
Molecular FormulaC21H26N2S
Molecular Weight338.52 g/mol
Exact Mass338.18
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2S)c(C)c1
InChIInChI=1S/C21H26N2S/c1-13-9-15(3)19(16(4)10-13)22-7-8-23(21(22)24)20-17(5)11-14(2)12-18(20)6/h7-12,21,24H,1-6H3
InChIKeyKVHAZRAZYMUVHL-UHFFFAOYSA-N
XLogP5.55
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[dichloro(phenyl)methyl]-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole
CID 90751934
[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol
CID 139169547
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 162469513
CID 162469513
2-(trichloromethyl)-1,3-bis(2,4,6-trimethylphenyl)imidazolidine
CID 11774625
1-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]piperidine
CID 22600180
2-(2-chloropropan-2-yl)-1,3-bis(2,4,6-trimethylphenyl)imidazolidine
CID 138636909
CID 139244826
CID 139244826
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
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane
CID 5256746

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol (CID 71730840) is 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol is Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2S)c(C)c1.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol?
The InChIKey is KVHAZRAZYMUVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S/c1-13-9-15(3)19(16(4)10-13)22-7-8-23(21(22)24)20-17(5)11-14(2)12-18(20)6/h7-12,21,24H,1-6H3.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol?
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol has a molecular weight of 338.52 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol is sourced from PubChem (CID 71730840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).