S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate

C18H17FN2OS2 — CID 155643820

IUPACS-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
SMILESC=C=CC1(SC(=O)c2c(F)ncn2[C@H](C)c2ccccc2)CSC1
InChIInChI=1S/C18H17FN2OS2/c1-3-9-18(10-23-11-18)24-17(22)15-16(19)20-12-21(15)13(2)14-7-5-4-6-8-14/h4-9,12-13H,1,10-11H2,2H3/t13-/m1/s1
InChIKeyNDYHTKTXNXLTBA-CYBMUJFWSA-N
MW360.48 g/mol
LogP4.33
Rot. Bonds5

About S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate

S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate (PubChem CID 155643820) has the molecular formula C18H17FN2OS2 and a molecular weight of 360.48 g/mol. Its IUPAC name is S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate.

Molecular Properties

Compound NameS-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
PubChem CID155643820
Molecular FormulaC18H17FN2OS2
Molecular Weight360.48 g/mol
Exact Mass360.08
IUPAC NameS-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
SMILESC=C=CC1(SC(=O)c2c(F)ncn2[C@H](C)c2ccccc2)CSC1
InChIInChI=1S/C18H17FN2OS2/c1-3-9-18(10-23-11-18)24-17(22)15-16(19)20-12-21(15)13(2)14-7-5-4-6-8-14/h4-9,12-13H,1,10-11H2,2H3/t13-/m1/s1
InChIKeyNDYHTKTXNXLTBA-CYBMUJFWSA-N
XLogP4.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325866
S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
CID 155325847
(1-ethenylcyclopentyl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139383408
(1-ethenylcyclohexyl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325774
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone
CID 167321275
[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-(2-methoxy-1,3-dioxolan-2-yl)methanone
CID 167321296
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2-[1-(methoxymethyl)cyclobutyl]ethanone
CID 167321518
(1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate
CID 155643791
hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325679
2-methylhex-5-en-3-yn-2-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325933
(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325686
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2-(oxetan-3-yloxy)ethanone
CID 167321556

Frequently Asked Questions

What is the IUPAC name of S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate?
The IUPAC name of S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate (CID 155643820) is S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate.
What is the SMILES notation for S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate?
The canonical SMILES for S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate is C=C=CC1(SC(=O)c2c(F)ncn2[C@H](C)c2ccccc2)CSC1.
What is the InChIKey of S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate?
The InChIKey is NDYHTKTXNXLTBA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17FN2OS2/c1-3-9-18(10-23-11-18)24-17(22)15-16(19)20-12-21(15)13(2)14-7-5-4-6-8-14/h4-9,12-13H,1,10-11H2,2H3/t13-/m1/s1.
What are the key properties of S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate?
S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate has a molecular weight of 360.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate is sourced from PubChem (CID 155643820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).