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

C11H9FN4O2S3 — CID 3442379

IUPACN-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C11H9FN4O2S3/c12-6-1-3-7(4-2-6)16-11(19)21-10(15-16)20-5-8(17)14-9(13)18/h1-4H,5H2,(H3,13,14,17,18)
InChIKeyONMIIJIFWUGEBR-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.09
Rot. Bonds4

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

N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3442379) has the molecular formula C11H9FN4O2S3 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID3442379
Molecular FormulaC11H9FN4O2S3
Molecular Weight344.42 g/mol
Exact Mass343.99
IUPAC NameN-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C11H9FN4O2S3/c12-6-1-3-7(4-2-6)16-11(19)21-10(15-16)20-5-8(17)14-9(13)18/h1-4H,5H2,(H3,13,14,17,18)
InChIKeyONMIIJIFWUGEBR-UHFFFAOYSA-N
XLogP2.09
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.09
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

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-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 654885
2-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
CID 866406
N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2456859
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 2498317
2-((5-acetamido-1,3,4-thiadiazol-2-yl)thio)-N-(2-fluorophenyl)acetamide
CID 898728
N-(5-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)propionamide
CID 1470651
N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4544757
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 17401049
2-[(4-Phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 748406
3-Phenylthiocarbamoylthiazolidine-2,4-dione
CID 12286938
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 717105

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 3442379) is N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is NC(=O)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ONMIIJIFWUGEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O2S3/c12-6-1-3-7(4-2-6)16-11(19)21-10(15-16)20-5-8(17)14-9(13)18/h1-4H,5H2,(H3,13,14,17,18).
What are the key properties of N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 344.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3442379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).