2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone

C20H21N3OS — CID 72725169

IUPAC2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone
SMILESCc1ccc(Nn2c(SCC(=O)c3ccccc3)nc(C)c2C)cc1
InChIInChI=1S/C20H21N3OS/c1-14-9-11-18(12-10-14)22-23-16(3)15(2)21-20(23)25-13-19(24)17-7-5-4-6-8-17/h4-12,22H,13H2,1-3H3
InChIKeyHGAMYXYFNNSPJB-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.66
Rot. Bonds6

About 2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone

2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone (PubChem CID 72725169) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone
PubChem CID72725169
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone
SMILESCc1ccc(Nn2c(SCC(=O)c3ccccc3)nc(C)c2C)cc1
InChIInChI=1S/C20H21N3OS/c1-14-9-11-18(12-10-14)22-23-16(3)15(2)21-20(23)25-13-19(24)17-7-5-4-6-8-17/h4-12,22H,13H2,1-3H3
InChIKeyHGAMYXYFNNSPJB-UHFFFAOYSA-N
XLogP4.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone (CID 72725169) is 2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone is Cc1ccc(Nn2c(SCC(=O)c3ccccc3)nc(C)c2C)cc1.
What is the InChIKey of 2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone?
The InChIKey is HGAMYXYFNNSPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-14-9-11-18(12-10-14)22-23-16(3)15(2)21-20(23)25-13-19(24)17-7-5-4-6-8-17/h4-12,22H,13H2,1-3H3.
What are the key properties of 2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone?
2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone has a molecular weight of 351.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 72725169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).