(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide

C16H16N4OS2 — CID 19227273

IUPAC(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide
SMILESCCCCSc1nnc(NC(=O)/C(C#N)=C/c2ccccc2)s1
InChIInChI=1S/C16H16N4OS2/c1-2-3-9-22-16-20-19-15(23-16)18-14(21)13(11-17)10-12-7-5-4-6-8-12/h4-8,10H,2-3,9H2,1H3,(H,18,19,21)/b13-10+
InChIKeySTSAHRFGFWOMCU-JLHYYAGUSA-N
MW344.47 g/mol
LogP3.98
Rot. Bonds7

About (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide

(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide (PubChem CID 19227273) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide
PubChem CID19227273
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide
SMILESCCCCSc1nnc(NC(=O)/C(C#N)=C/c2ccccc2)s1
InChIInChI=1S/C16H16N4OS2/c1-2-3-9-22-16-20-19-15(23-16)18-14(21)13(11-17)10-12-7-5-4-6-8-12/h4-8,10H,2-3,9H2,1H3,(H,18,19,21)/b13-10+
InChIKeySTSAHRFGFWOMCU-JLHYYAGUSA-N
XLogP3.98
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
CID 19227353
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19227220
(Z)-2-cyano-3-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916518
(E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 19212547
(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-diphenylprop-2-enamide
CID 19212139
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19212509
(Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917127
2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 40827786
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 11449433
2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333666
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 11472104
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 19228860

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide (CID 19227273) is (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide is CCCCSc1nnc(NC(=O)/C(C#N)=C/c2ccccc2)s1.
What is the InChIKey of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide?
The InChIKey is STSAHRFGFWOMCU-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-2-3-9-22-16-20-19-15(23-16)18-14(21)13(11-17)10-12-7-5-4-6-8-12/h4-8,10H,2-3,9H2,1H3,(H,18,19,21)/b13-10+.
What are the key properties of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide?
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide has a molecular weight of 344.47 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide is sourced from PubChem (CID 19227273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).