2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide

C12H11N3OS2 — CID 57149559

IUPAC2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CC=S)s1
InChIInChI=1S/C12H11N3OS2/c16-10(8-9-4-2-1-3-5-9)13-12-15-14-11(18-12)6-7-17/h1-5,7H,6,8H2,(H,13,15,16)
InChIKeyISVYATVEHTXMJE-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.26
Rot. Bonds5

About 2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide

2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 57149559) has the molecular formula C12H11N3OS2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID57149559
Molecular FormulaC12H11N3OS2
Molecular Weight277.37 g/mol
Exact Mass277.03
IUPAC Name2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CC=S)s1
InChIInChI=1S/C12H11N3OS2/c16-10(8-9-4-2-1-3-5-9)13-12-15-14-11(18-12)6-7-17/h1-5,7H,6,8H2,(H,13,15,16)
InChIKeyISVYATVEHTXMJE-UHFFFAOYSA-N
XLogP2.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N'-[sulfanediylbis(Ethane-2,1-Diyl-1,3,4-Thiadiazole-5,2-Diyl)]bis(2-Phenylacetamide)
CID 3372016
N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 821478
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676913
4-iodo-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44412060
2-Phenyl-~{n}-[5-[(1~{s},3~{s})-3-[5-(2-Phenylethanoylamino)-1,3,4-Thiadiazol-2-Yl]cyclohexyl]-1,3,4-Thiadiazol-2-Yl]ethanamide
CID 74223468
N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 1227914
N-(5-benzyl-1,3,4-thiadiazol-2-yl)benzamide
CID 816787
3-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3669135
2-iodo-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1097674
2-phenyl-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 821620
2,2-Dimethyl-N-(5-phenethyl-[1,3,4]thiadiazol-2-yl)-propionamide
CID 821488
2-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 878365

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 57149559) is 2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccccc1)Nc1nnc(CC=S)s1.
What is the InChIKey of 2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is ISVYATVEHTXMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS2/c16-10(8-9-4-2-1-3-5-9)13-12-15-14-11(18-12)6-7-17/h1-5,7H,6,8H2,(H,13,15,16).
What are the key properties of 2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 277.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 57149559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).