1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol

C21H24N2S — CID 134414104

IUPAC1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol
SMILESCC(C)c1ncc(-c2ccc(-c3ccc(C(C)S)cc3)cc2)n1C
InChIInChI=1S/C21H24N2S/c1-14(2)21-22-13-20(23(21)4)19-11-9-18(10-12-19)17-7-5-16(6-8-17)15(3)24/h5-15,24H,1-4H3
InChIKeyACHBGLQEAZNORZ-UHFFFAOYSA-N
MW336.50 g/mol
LogP5.87
Rot. Bonds4

About 1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol

1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol (PubChem CID 134414104) has the molecular formula C21H24N2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol.

Molecular Properties

Compound Name1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol
PubChem CID134414104
Molecular FormulaC21H24N2S
Molecular Weight336.50 g/mol
Exact Mass336.17
IUPAC Name1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol
SMILESCC(C)c1ncc(-c2ccc(-c3ccc(C(C)S)cc3)cc2)n1C
InChIInChI=1S/C21H24N2S/c1-14(2)21-22-13-20(23(21)4)19-11-9-18(10-12-19)17-7-5-16(6-8-17)15(3)24/h5-15,24H,1-4H3
InChIKeyACHBGLQEAZNORZ-UHFFFAOYSA-N
XLogP5.87
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol?
The IUPAC name of 1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol (CID 134414104) is 1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol.
What is the SMILES notation for 1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol?
The canonical SMILES for 1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol is CC(C)c1ncc(-c2ccc(-c3ccc(C(C)S)cc3)cc2)n1C.
What is the InChIKey of 1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol?
The InChIKey is ACHBGLQEAZNORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2S/c1-14(2)21-22-13-20(23(21)4)19-11-9-18(10-12-19)17-7-5-16(6-8-17)15(3)24/h5-15,24H,1-4H3.
What are the key properties of 1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol?
1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol has a molecular weight of 336.50 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-methyl-2-propan-2-ylimidazol-4-yl)phenyl]phenyl]ethanethiol is sourced from PubChem (CID 134414104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).