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

C12H15BrN2O2S — CID 114381558

IUPACN-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1CNC1CCSCC1
InChIInChI=1S/C12H15BrN2O2S/c13-10-2-1-9(12(7-10)15(16)17)8-14-11-3-5-18-6-4-11/h1-2,7,11,14H,3-6,8H2
InChIKeyNBRRALNLIONDGD-UHFFFAOYSA-N
MW331.24 g/mol
LogP3.34
Rot. Bonds4

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

N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine (PubChem CID 114381558) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine
PubChem CID114381558
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1CNC1CCSCC1
InChIInChI=1S/C12H15BrN2O2S/c13-10-2-1-9(12(7-10)15(16)17)8-14-11-3-5-18-6-4-11/h1-2,7,11,14H,3-6,8H2
InChIKeyNBRRALNLIONDGD-UHFFFAOYSA-N
XLogP3.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 53.34
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'}

Analyze N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098
N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine
CID 114381535
N-(5-bromo-2-nitrophenyl)thian-4-amine
CID 113260841
(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-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 114381112
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929
4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine
CID 114382024
4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine
CID 114380918

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine (CID 114381558) is N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine is O=[N+]([O-])c1cc(Br)ccc1CNC1CCSCC1.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine?
The InChIKey is NBRRALNLIONDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c13-10-2-1-9(12(7-10)15(16)17)8-14-11-3-5-18-6-4-11/h1-2,7,11,14H,3-6,8H2.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine?
N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine has a molecular weight of 331.24 g/mol, XLogP of 3.34, 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]thian-4-amine is sourced from PubChem (CID 114381558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).