2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide

C16H19FN4O2S3 — CID 2498317

IUPAC2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C16H19FN4O2S3/c1-10(2)7-8-18-14(23)19-13(22)9-25-15-20-21(16(24)26-15)12-5-3-11(17)4-6-12/h3-6,10H,7-9H2,1-2H3,(H2,18,19,22,23)
InChIKeyLDFXYNYSOHGWKU-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.77
Rot. Bonds7

About 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide

2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide (PubChem CID 2498317) has the molecular formula C16H19FN4O2S3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
PubChem CID2498317
Molecular FormulaC16H19FN4O2S3
Molecular Weight414.55 g/mol
Exact Mass414.07
IUPAC Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C16H19FN4O2S3/c1-10(2)7-8-18-14(23)19-13(22)9-25-15-20-21(16(24)26-15)12-5-3-11(17)4-6-12/h3-6,10H,7-9H2,1-2H3,(H2,18,19,22,23)
InChIKeyLDFXYNYSOHGWKU-UHFFFAOYSA-N
XLogP3.77
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24980630
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 25102445
6-Amino-5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4000951
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24979893
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 24980424
N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2456859
3-({[(4-Fluorophenyl)amino]carbonyl}amino)-3-oxopropyl diethyldithiocarbamate
CID 2282533
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 2550918
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2565233
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2565236
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 2565239
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2565243

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide (CID 2498317) is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide is CC(C)CCNC(=O)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
The InChIKey is LDFXYNYSOHGWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S3/c1-10(2)7-8-18-14(23)19-13(22)9-25-15-20-21(16(24)26-15)12-5-3-11(17)4-6-12/h3-6,10H,7-9H2,1-2H3,(H2,18,19,22,23).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide has a molecular weight of 414.55 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide is sourced from PubChem (CID 2498317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).