S-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene

C18H26N4O2S2 — CID 171542479

IUPACS-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene
SMILESCN(C)CCCNc1ccc(SN)cc1[N+](=O)[O-].CSc1ccccc1
InChIInChI=1S/C11H18N4O2S.C7H8S/c1-14(2)7-3-6-13-10-5-4-9(18-12)8-11(10)15(16)17;1-8-7-5-3-2-4-6-7/h4-5,8,13H,3,6-7,12H2,1-2H3;2-6H,1H3
InChIKeyQKZVDPXGZNOVDX-UHFFFAOYSA-N
MW394.57 g/mol
LogP4.33
Rot. Bonds8

About S-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene

S-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene (PubChem CID 171542479) has the molecular formula C18H26N4O2S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is S-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene.

Molecular Properties

Compound NameS-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene
PubChem CID171542479
Molecular FormulaC18H26N4O2S2
Molecular Weight394.57 g/mol
Exact Mass394.15
IUPAC NameS-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene
SMILESCN(C)CCCNc1ccc(SN)cc1[N+](=O)[O-].CSc1ccccc1
InChIInChI=1S/C11H18N4O2S.C7H8S/c1-14(2)7-3-6-13-10-5-4-9(18-12)8-11(10)15(16)17;1-8-7-5-3-2-4-6-7/h4-5,8,13H,3,6-7,12H2,1-2H3;2-6H,1H3
InChIKeyQKZVDPXGZNOVDX-UHFFFAOYSA-N
XLogP4.33
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide
CID 9108749
S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine
CID 134333717
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 114525043
2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate
CID 57397465
N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
CID 51160058
N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 115569606
S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine
CID 142622471
[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]methanol
CID 122538724
N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345

Frequently Asked Questions

What is the IUPAC name of S-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene?
The IUPAC name of S-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene (CID 171542479) is S-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene.
What is the SMILES notation for S-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene?
The canonical SMILES for S-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene is CN(C)CCCNc1ccc(SN)cc1[N+](=O)[O-].CSc1ccccc1.
What is the InChIKey of S-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene?
The InChIKey is QKZVDPXGZNOVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S.C7H8S/c1-14(2)7-3-6-13-10-5-4-9(18-12)8-11(10)15(16)17;1-8-7-5-3-2-4-6-7/h4-5,8,13H,3,6-7,12H2,1-2H3;2-6H,1H3.
What are the key properties of S-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene?
S-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene has a molecular weight of 394.57 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene is sourced from PubChem (CID 171542479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).