4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

C13H14N4O3S2 — CID 24506362

IUPAC4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCSc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S2/c1-7(2)12-15-16-13(22-12)14-11(18)8-4-5-10(21-3)9(6-8)17(19)20/h4-7H,1-3H3,(H,14,16,18)
InChIKeyOOJKFFOQKZENHF-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.54
Rot. Bonds5

About 4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 24506362) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID24506362
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Name4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCSc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S2/c1-7(2)12-15-16-13(22-12)14-11(18)8-4-5-10(21-3)9(6-8)17(19)20/h4-7H,1-3H3,(H,14,16,18)
InChIKeyOOJKFFOQKZENHF-UHFFFAOYSA-N
XLogP3.54
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32623814
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 16959440
N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 2477356
4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 7958703
4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 30181993
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 7918098
4-N-tert-butyl-1-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-dicarboxamide
CID 48851135
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
4-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32623816
N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7770467
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 24506362) is 4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is CSc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is OOJKFFOQKZENHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c1-7(2)12-15-16-13(22-12)14-11(18)8-4-5-10(21-3)9(6-8)17(19)20/h4-7H,1-3H3,(H,14,16,18).
What are the key properties of 4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 338.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 24506362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).