2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C14H17N5OS2 — CID 2875859

IUPAC2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(N=CN(C)C)s2)cc1
InChIInChI=1S/C14H17N5OS2/c1-10-4-6-11(7-5-10)16-12(20)8-21-14-18-17-13(22-14)15-9-19(2)3/h4-7,9H,8H2,1-3H3,(H,16,20)
InChIKeyJQNGPAZPUVGMTG-UHFFFAOYSA-N
MW335.46 g/mol
LogP2.80
Rot. Bonds6

About 2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 2875859) has the molecular formula C14H17N5OS2 and a molecular weight of 335.46 g/mol. Its IUPAC name is 2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID2875859
Molecular FormulaC14H17N5OS2
Molecular Weight335.46 g/mol
Exact Mass335.09
IUPAC Name2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(N=CN(C)C)s2)cc1
InChIInChI=1S/C14H17N5OS2/c1-10-4-6-11(7-5-10)16-12(20)8-21-14-18-17-13(22-14)15-9-19(2)3/h4-7,9H,8H2,1-3H3,(H,16,20)
InChIKeyJQNGPAZPUVGMTG-UHFFFAOYSA-N
XLogP2.80
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 2875859) is 2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(N=CN(C)C)s2)cc1.
What is the InChIKey of 2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is JQNGPAZPUVGMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS2/c1-10-4-6-11(7-5-10)16-12(20)8-21-14-18-17-13(22-14)15-9-19(2)3/h4-7,9H,8H2,1-3H3,(H,16,20).
What are the key properties of 2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 335.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2875859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).