N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide

C13H14N4O3S2 — CID 17319555

IUPACN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
SMILESCCC(C)Sc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H14N4O3S2/c1-3-8(2)21-13-16-15-12(22-13)14-11(18)9-4-6-10(7-5-9)17(19)20/h4-8H,3H2,1-2H3,(H,14,15,18)
InChIKeyUTNMXKLJAUZZGN-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.59
Rot. Bonds6

About N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide

N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide (PubChem CID 17319555) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
PubChem CID17319555
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
SMILESCCC(C)Sc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H14N4O3S2/c1-3-8(2)21-13-16-15-12(22-13)14-11(18)9-4-6-10(7-5-9)17(19)20/h4-8H,3H2,1-2H3,(H,14,15,18)
InChIKeyUTNMXKLJAUZZGN-UHFFFAOYSA-N
XLogP3.59
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.59
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 17319707
4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17321342
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 5122164
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 2296388
4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51199280
4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319561
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 5181575
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
N-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 21371106
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
CID 17321811
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 17311359

Frequently Asked Questions

What is the IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide?
The IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide (CID 17319555) is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide is CCC(C)Sc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide?
The InChIKey is UTNMXKLJAUZZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c1-3-8(2)21-13-16-15-12(22-13)14-11(18)9-4-6-10(7-5-9)17(19)20/h4-8H,3H2,1-2H3,(H,14,15,18).
What are the key properties of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide?
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide has a molecular weight of 338.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 17319555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).