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

C12H13N5O3S2 — CID 60567740

IUPAC4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide
SMILESCCNc1nnc(Sc2ccc(C(=O)NC)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H13N5O3S2/c1-3-14-11-15-16-12(22-11)21-9-5-4-7(10(18)13-2)6-8(9)17(19)20/h4-6H,3H2,1-2H3,(H,13,18)(H,14,15)
InChIKeyNBNBWTCMXQDXBP-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.39
Rot. Bonds6

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

4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide (PubChem CID 60567740) has the molecular formula C12H13N5O3S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide
PubChem CID60567740
Molecular FormulaC12H13N5O3S2
Molecular Weight339.40 g/mol
Exact Mass339.05
IUPAC Name4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide
SMILESCCNc1nnc(Sc2ccc(C(=O)NC)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H13N5O3S2/c1-3-14-11-15-16-12(22-11)21-9-5-4-7(10(18)13-2)6-8(9)17(19)20/h4-6H,3H2,1-2H3,(H,13,18)(H,14,15)
InChIKeyNBNBWTCMXQDXBP-UHFFFAOYSA-N
XLogP2.39
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.39
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-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 133413670
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 112791136
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide
CID 60567794
4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32623814
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 2229917
N-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 56695396
4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide
CID 24623855
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 16959440
4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506362
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide (CID 60567740) is 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide is CCNc1nnc(Sc2ccc(C(=O)NC)cc2[N+](=O)[O-])s1.
What is the InChIKey of 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide?
The InChIKey is NBNBWTCMXQDXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S2/c1-3-14-11-15-16-12(22-11)21-9-5-4-7(10(18)13-2)6-8(9)17(19)20/h4-6H,3H2,1-2H3,(H,13,18)(H,14,15).
What are the key properties of 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide?
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide has a molecular weight of 339.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 60567740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).