2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide

C13H15N5O3S2 — CID 40682580

IUPAC2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCCNc1nnc(SCC(=O)Nc2c(C)cccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H15N5O3S2/c1-3-14-12-16-17-13(23-12)22-7-10(19)15-11-8(2)5-4-6-9(11)18(20)21/h4-6H,3,7H2,1-2H3,(H,14,16)(H,15,19)
InChIKeyVIOPMMOEVKPLNP-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.92
Rot. Bonds7

About 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide

2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide (PubChem CID 40682580) has the molecular formula C13H15N5O3S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
PubChem CID40682580
Molecular FormulaC13H15N5O3S2
Molecular Weight353.43 g/mol
Exact Mass353.06
IUPAC Name2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCCNc1nnc(SCC(=O)Nc2c(C)cccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H15N5O3S2/c1-3-14-12-16-17-13(23-12)22-7-10(19)15-11-8(2)5-4-6-9(11)18(20)21/h4-6H,3,7H2,1-2H3,(H,14,16)(H,15,19)
InChIKeyVIOPMMOEVKPLNP-UHFFFAOYSA-N
XLogP2.92
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27987889
N-(2-methyl-6-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 7474559
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2175403
N-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220481
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9475779
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891285
N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23878440
N-(2,6-diethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4798975
N-(2-methyl-6-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646147
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide
CID 27987722
N-(4-methyl-3-nitrophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2209290
N-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 43814560

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide (CID 40682580) is 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide is CCNc1nnc(SCC(=O)Nc2c(C)cccc2[N+](=O)[O-])s1.
What is the InChIKey of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide?
The InChIKey is VIOPMMOEVKPLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S2/c1-3-14-12-16-17-13(23-12)22-7-10(19)15-11-8(2)5-4-6-9(11)18(20)21/h4-6H,3,7H2,1-2H3,(H,14,16)(H,15,19).
What are the key properties of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide?
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide has a molecular weight of 353.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 40682580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).