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

C13H12FN3OS3 — CID 2456859

IUPACN-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)NC1CC1
InChIInChI=1S/C13H12FN3OS3/c14-8-1-5-10(6-2-8)17-13(19)21-12(16-17)20-7-11(18)15-9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,15,18)
InChIKeyCJRSNIAXFJJKJS-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.17
Rot. Bonds5

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

N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2456859) has the molecular formula C13H12FN3OS3 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2456859
Molecular FormulaC13H12FN3OS3
Molecular Weight341.46 g/mol
Exact Mass341.01
IUPAC NameN-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)NC1CC1
InChIInChI=1S/C13H12FN3OS3/c14-8-1-5-10(6-2-8)17-13(19)21-12(16-17)20-7-11(18)15-9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,15,18)
InChIKeyCJRSNIAXFJJKJS-UHFFFAOYSA-N
XLogP3.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2456859) is N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is CJRSNIAXFJJKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS3/c14-8-1-5-10(6-2-8)17-13(19)21-12(16-17)20-7-11(18)15-9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,15,18).
What are the key properties of N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 341.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2456859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).