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

C14H16FN3OS3 — CID 3379481

IUPACN-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C14H16FN3OS3/c1-3-9(2)16-12(19)8-21-13-17-18(14(20)22-13)11-6-4-10(15)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,16,19)
InChIKeyLYHJYQZYRGCKEF-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.81
Rot. Bonds6

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

N-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3379481) has the molecular formula C14H16FN3OS3 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID3379481
Molecular FormulaC14H16FN3OS3
Molecular Weight357.50 g/mol
Exact Mass357.04
IUPAC NameN-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C14H16FN3OS3/c1-3-9(2)16-12(19)8-21-13-17-18(14(20)22-13)11-6-4-10(15)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,16,19)
InChIKeyLYHJYQZYRGCKEF-UHFFFAOYSA-N
XLogP3.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 3379481) is N-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCC(C)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of N-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is LYHJYQZYRGCKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS3/c1-3-9(2)16-12(19)8-21-13-17-18(14(20)22-13)11-6-4-10(15)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,16,19).
What are the key properties of N-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 357.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3379481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).