N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine

C15H21BrN2O3S — CID 145351291

IUPACN-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine
SMILESCC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCS(=O)CC1
InChIInChI=1S/C15H21BrN2O3S/c1-11(2)10-17(13-5-7-22(21)8-6-13)14-4-3-12(16)9-15(14)18(19)20/h3-4,9,11,13H,5-8,10H2,1-2H3
InChIKeyHSNPAVBEWRPJJK-UHFFFAOYSA-N
MW389.32 g/mol
LogP3.73
Rot. Bonds5

About N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine

N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine (PubChem CID 145351291) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine
PubChem CID145351291
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC NameN-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine
SMILESCC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCS(=O)CC1
InChIInChI=1S/C15H21BrN2O3S/c1-11(2)10-17(13-5-7-22(21)8-6-13)14-4-3-12(16)9-15(14)18(19)20/h3-4,9,11,13H,5-8,10H2,1-2H3
InChIKeyHSNPAVBEWRPJJK-UHFFFAOYSA-N
XLogP3.73
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
CID 135157941
(1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine
CID 118676164
2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde
CID 122587142
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 63462031
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
CID 60839858
N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine
CID 148922718
N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171635
4-bromo-N-(2-methoxypropyl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171949
[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol
CID 75362784

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine (CID 145351291) is N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine is CC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCS(=O)CC1.
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine?
The InChIKey is HSNPAVBEWRPJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-11(2)10-17(13-5-7-22(21)8-6-13)14-4-3-12(16)9-15(14)18(19)20/h3-4,9,11,13H,5-8,10H2,1-2H3.
What are the key properties of N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine?
N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine has a molecular weight of 389.32 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine is sourced from PubChem (CID 145351291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).