3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol

C14H16F3N3OS — CID 102561454

IUPAC3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol
SMILESCN(C)c1ccc(-n2ccnc2SCC(O)C(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3OS/c1-19(2)10-3-5-11(6-4-10)20-8-7-18-13(20)22-9-12(21)14(15,16)17/h3-8,12,21H,9H2,1-2H3
InChIKeyDBWABAPHCHBKRN-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.95
Rot. Bonds5

About 3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol

3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol (PubChem CID 102561454) has the molecular formula C14H16F3N3OS and a molecular weight of 331.36 g/mol. Its IUPAC name is 3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol
PubChem CID102561454
Molecular FormulaC14H16F3N3OS
Molecular Weight331.36 g/mol
Exact Mass331.10
IUPAC Name3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol
SMILESCN(C)c1ccc(-n2ccnc2SCC(O)C(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3OS/c1-19(2)10-3-5-11(6-4-10)20-8-7-18-13(20)22-9-12(21)14(15,16)17/h3-8,12,21H,9H2,1-2H3
InChIKeyDBWABAPHCHBKRN-UHFFFAOYSA-N
XLogP2.95
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1-phenyl-1H-imidazol-2-yl)sulfanyl]butanoate
CID 3849132
N-(2,5-difluorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 4612470
4-[(1-phenyl-1H-imidazol-2-yl)sulfanyl]butanoic acid
CID 5233179
2-{[1-(3-fluorophenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961838
N-(3,4-difluorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 3152489
N-(4-acetamidophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 6472913
N-(3,5-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 24239337
1-(3-Fluorophenyl)-2-(2-propan-2-yloxyethylsulfonyl)imidazole
CID 71865098
2-Ethylsulfonyl-1-(3-fluorophenyl)imidazole
CID 72023405
2-(methylthio)-1-phenyl-1H-imidazole
CID 10352520
N-ethyl-2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 4275414
N-(2,4-Difluorophenyl)-2-[(1-methyl-1H-imidazol-2-YL)sulfanyl]acetamide
CID 708567

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol (CID 102561454) is 3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol is CN(C)c1ccc(-n2ccnc2SCC(O)C(F)(F)F)cc1.
What is the InChIKey of 3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol?
The InChIKey is DBWABAPHCHBKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3OS/c1-19(2)10-3-5-11(6-4-10)20-8-7-18-13(20)22-9-12(21)14(15,16)17/h3-8,12,21H,9H2,1-2H3.
What are the key properties of 3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol?
3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol has a molecular weight of 331.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(dimethylamino)phenyl]imidazol-2-yl]sulfanyl-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 102561454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).