N-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide

C12H13N3OS2 — CID 11971392

IUPACN-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide
SMILESCC(=O)/N=c1\sc(SCc2ccccc2)nn1C
InChIInChI=1S/C12H13N3OS2/c1-9(16)13-11-15(2)14-12(18-11)17-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/b13-11-
InChIKeyIPHBGOSQKZPELD-QBFSEMIESA-N
MW279.39 g/mol
LogP2.22
Rot. Bonds3

About N-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide

N-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide (PubChem CID 11971392) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide
PubChem CID11971392
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC NameN-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide
SMILESCC(=O)/N=c1\sc(SCc2ccccc2)nn1C
InChIInChI=1S/C12H13N3OS2/c1-9(16)13-11-15(2)14-12(18-11)17-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/b13-11-
InChIKeyIPHBGOSQKZPELD-QBFSEMIESA-N
XLogP2.22
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide?
The IUPAC name of N-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide (CID 11971392) is N-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide?
The canonical SMILES for N-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide is CC(=O)/N=c1\sc(SCc2ccccc2)nn1C.
What is the InChIKey of N-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide?
The InChIKey is IPHBGOSQKZPELD-QBFSEMIESA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-9(16)13-11-15(2)14-12(18-11)17-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/b13-11-.
What are the key properties of N-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide?
N-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide has a molecular weight of 279.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-3-methyl-1,3,4-thiadiazol-2-ylidene)acetamide is sourced from PubChem (CID 11971392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).