2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C11H9FN4O2S3 — CID 127030746

IUPAC2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=S)Nc2cccc(F)c2)s1
InChIInChI=1S/C11H9FN4O2S3/c12-6-2-1-3-7(4-6)13-9(19)14-10-15-16-11(21-10)20-5-8(17)18/h1-4H,5H2,(H,17,18)(H2,13,14,15,19)
InChIKeyKMLXXCKAOOPCFI-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.66
Rot. Bonds5

About 2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 127030746) has the molecular formula C11H9FN4O2S3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID127030746
Molecular FormulaC11H9FN4O2S3
Molecular Weight344.42 g/mol
Exact Mass343.99
IUPAC Name2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=S)Nc2cccc(F)c2)s1
InChIInChI=1S/C11H9FN4O2S3/c12-6-2-1-3-7(4-6)13-9(19)14-10-15-16-11(21-10)20-5-8(17)18/h1-4H,5H2,(H,17,18)(H2,13,14,15,19)
InChIKeyKMLXXCKAOOPCFI-UHFFFAOYSA-N
XLogP2.66
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 698762
1-(4-Iodophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea
CID 155539332
1-(4-Iodophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155545564
N-phenyl-5-(propan-2-ylthio)-1,3,4-thiadiazol-2-amine
CID 2114383
1-(4-Fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 660229
1-Phenyl-3-(5-(propylthio)-1,3,4-thiadiazol-2-yl)urea
CID 660808
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2488470
N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501872
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3220493
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)thio]ethanol
CID 3242010
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 5091069
1-(4-Fluorophenyl)-3-(5-{[2-oxo-2-(piperidin-1-YL)ethyl]sulfanyl}-1,3,4-thiadiazol-2-YL)urea
CID 7385221

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 127030746) is 2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NC(=S)Nc2cccc(F)c2)s1.
What is the InChIKey of 2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is KMLXXCKAOOPCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O2S3/c12-6-2-1-3-7(4-6)13-9(19)14-10-15-16-11(21-10)20-5-8(17)18/h1-4H,5H2,(H,17,18)(H2,13,14,15,19).
What are the key properties of 2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 344.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 127030746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).