N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide

C14H21N3O3S — CID 9179517

IUPACN',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
SMILESCC(C)CCSc1ccc(C(=O)NN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3S/c1-10(2)7-8-21-13-6-5-11(9-12(13)17(19)20)14(18)15-16(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,18)
InChIKeyUXOZXCUFSYNZCR-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.94
Rot. Bonds7

About N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide

N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide (PubChem CID 9179517) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
PubChem CID9179517
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
SMILESCC(C)CCSc1ccc(C(=O)NN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3S/c1-10(2)7-8-21-13-6-5-11(9-12(13)17(19)20)14(18)15-16(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,18)
InChIKeyUXOZXCUFSYNZCR-UHFFFAOYSA-N
XLogP2.94
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119506710
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513
N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119406632
N-(1-aminopropan-2-yl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119582987
N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 7926654
4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 7740802
4-(4-fluorophenyl)sulfanyl-N',N'-dimethyl-3-nitrobenzohydrazide
CID 9164013
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide?
The IUPAC name of N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide (CID 9179517) is N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide.
What is the SMILES notation for N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide?
The canonical SMILES for N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide is CC(C)CCSc1ccc(C(=O)NN(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide?
The InChIKey is UXOZXCUFSYNZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10(2)7-8-21-13-6-5-11(9-12(13)17(19)20)14(18)15-16(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,18).
What are the key properties of N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide?
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide has a molecular weight of 311.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide is sourced from PubChem (CID 9179517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).