S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate

C18H19FN2OS — CID 155325847

IUPACS-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
SMILESCC#CC(C)(C)SC(=O)c1c(F)ncn1[C@H](C)c1ccccc1
InChIInChI=1S/C18H19FN2OS/c1-5-11-18(3,4)23-17(22)15-16(19)20-12-21(15)13(2)14-9-7-6-8-10-14/h6-10,12-13H,1-4H3/t13-/m1/s1
InChIKeySWNDSVGIEBQJKT-CYBMUJFWSA-N
MW330.43 g/mol
LogP4.31
Rot. Bonds4

About S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate

S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate (PubChem CID 155325847) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate.

Molecular Properties

Compound NameS-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
PubChem CID155325847
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC NameS-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
SMILESCC#CC(C)(C)SC(=O)c1c(F)ncn1[C@H](C)c1ccccc1
InChIInChI=1S/C18H19FN2OS/c1-5-11-18(3,4)23-17(22)15-16(19)20-12-21(15)13(2)14-9-7-6-8-10-14/h6-10,12-13H,1-4H3/t13-/m1/s1
InChIKeySWNDSVGIEBQJKT-CYBMUJFWSA-N
XLogP4.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylhex-5-en-3-yn-2-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325933
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone
CID 167321275
(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325686
S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
CID 155643820
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2-(oxetan-3-yloxy)ethanone
CID 167321556
[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-(2-methoxy-1,3-dioxolan-2-yl)methanone
CID 167321296
hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325679
S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
CID 167321577
(1-ethenylcyclopentyl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139383408
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2-[1-(methoxymethyl)cyclobutyl]ethanone
CID 167321518
(1-ethenylcyclohexyl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325774
2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373647

Frequently Asked Questions

What is the IUPAC name of S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate?
The IUPAC name of S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate (CID 155325847) is S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate.
What is the SMILES notation for S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate?
The canonical SMILES for S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate is CC#CC(C)(C)SC(=O)c1c(F)ncn1[C@H](C)c1ccccc1.
What is the InChIKey of S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate?
The InChIKey is SWNDSVGIEBQJKT-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-5-11-18(3,4)23-17(22)15-16(19)20-12-21(15)13(2)14-9-7-6-8-10-14/h6-10,12-13H,1-4H3/t13-/m1/s1.
What are the key properties of S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate?
S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate has a molecular weight of 330.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate is sourced from PubChem (CID 155325847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).