5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

C17H24FN5O2S3 — CID 24563396

IUPAC5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESCC(C)(C)Nc1nn(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=S)s1
InChIInChI=1S/C17H24FN5O2S3/c1-17(2,3)19-15-20-23(16(26)27-15)12-21-7-9-22(10-8-21)28(24,25)14-6-4-5-13(18)11-14/h4-6,11H,7-10,12H2,1-3H3,(H,19,20)
InChIKeyKCPWITJSTJDABK-UHFFFAOYSA-N
MW445.61 g/mol
LogP2.99
Rot. Bonds5

About 5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 24563396) has the molecular formula C17H24FN5O2S3 and a molecular weight of 445.61 g/mol. Its IUPAC name is 5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
PubChem CID24563396
Molecular FormulaC17H24FN5O2S3
Molecular Weight445.61 g/mol
Exact Mass445.11
IUPAC Name5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESCC(C)(C)Nc1nn(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=S)s1
InChIInChI=1S/C17H24FN5O2S3/c1-17(2,3)19-15-20-23(16(26)27-15)12-21-7-9-22(10-8-21)28(24,25)14-6-4-5-13(18)11-14/h4-6,11H,7-10,12H2,1-3H3,(H,19,20)
InChIKeyKCPWITJSTJDABK-UHFFFAOYSA-N
XLogP2.99
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 9235283
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CID 27079253
3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133827
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3-fluoro-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
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N-(3-fluorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4824691
1-(3,4-dichlorophenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 55352199
1-(3-fluorophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine;hydrochloride
CID 163331829
(3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7911427
3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione
CID 46697324
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 46633054
3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (CID 24563396) is 5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is CC(C)(C)Nc1nn(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=S)s1.
What is the InChIKey of 5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is KCPWITJSTJDABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O2S3/c1-17(2,3)19-15-20-23(16(26)27-15)12-21-7-9-22(10-8-21)28(24,25)14-6-4-5-13(18)11-14/h4-6,11H,7-10,12H2,1-3H3,(H,19,20).
What are the key properties of 5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 445.61 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 24563396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).