N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide

C18H14N4OS3 — CID 112766918

IUPACN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1
InChIInChI=1S/C18H14N4OS3/c1-24-15-5-3-2-4-14(15)16(23)20-17-21-22-18(26-17)25-11-13-8-6-12(10-19)7-9-13/h2-9H,11H2,1H3,(H,20,21,23)
InChIKeyDMCLFXSEYVXWPU-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.68
Rot. Bonds6

About N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide (PubChem CID 112766918) has the molecular formula C18H14N4OS3 and a molecular weight of 398.54 g/mol. Its IUPAC name is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide
PubChem CID112766918
Molecular FormulaC18H14N4OS3
Molecular Weight398.54 g/mol
Exact Mass398.03
IUPAC NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1
InChIInChI=1S/C18H14N4OS3/c1-24-15-5-3-2-4-14(15)16(23)20-17-21-22-18(26-17)25-11-13-8-6-12(10-19)7-9-13/h2-9H,11H2,1H3,(H,20,21,23)
InChIKeyDMCLFXSEYVXWPU-UHFFFAOYSA-N
XLogP4.68
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide (CID 112766918) is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1.
What is the InChIKey of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide?
The InChIKey is DMCLFXSEYVXWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS3/c1-24-15-5-3-2-4-14(15)16(23)20-17-21-22-18(26-17)25-11-13-8-6-12(10-19)7-9-13/h2-9H,11H2,1H3,(H,20,21,23).
What are the key properties of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide?
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide has a molecular weight of 398.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 112766918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).