N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine

C12H15BrN2O3S — CID 114381535

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1CNC1CCS(=O)CC1
InChIInChI=1S/C12H15BrN2O3S/c13-10-2-1-9(12(7-10)15(16)17)8-14-11-3-5-19(18)6-4-11/h1-2,7,11,14H,3-6,8H2
InChIKeyYBOMKOKPJGXEJW-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.36
Rot. Bonds4

About N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine

N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine (PubChem CID 114381535) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine
PubChem CID114381535
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1CNC1CCS(=O)CC1
InChIInChI=1S/C12H15BrN2O3S/c13-10-2-1-9(12(7-10)15(16)17)8-14-11-3-5-19(18)6-4-11/h1-2,7,11,14H,3-6,8H2
InChIKeyYBOMKOKPJGXEJW-UHFFFAOYSA-N
XLogP2.36
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.36
H-Bond Donors ≤ 51
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

N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098
N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine
CID 114381558
N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine
CID 54981395
N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine
CID 104665786
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 106252869
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052
N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine
CID 113479750
N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 114381112
4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine
CID 114380918
N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine
CID 55048533

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine (CID 114381535) is N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine is O=[N+]([O-])c1cc(Br)ccc1CNC1CCS(=O)CC1.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine?
The InChIKey is YBOMKOKPJGXEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c13-10-2-1-9(12(7-10)15(16)17)8-14-11-3-5-19(18)6-4-11/h1-2,7,11,14H,3-6,8H2.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine?
N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine has a molecular weight of 347.23 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine is sourced from PubChem (CID 114381535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).