N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine

C16H19N3O2S — CID 90079477

IUPACN,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine
SMILESCN(C)CCC(Sc1ccc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C16H19N3O2S/c1-18(2)11-10-15(13-6-4-3-5-7-13)22-16-9-8-14(12-17-16)19(20)21/h3-9,12,15H,10-11H2,1-2H3
InChIKeyFBHHADOTFYHRAS-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.77
Rot. Bonds7

About N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine

N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine (PubChem CID 90079477) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine
PubChem CID90079477
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine
SMILESCN(C)CCC(Sc1ccc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C16H19N3O2S/c1-18(2)11-10-15(13-6-4-3-5-7-13)22-16-9-8-14(12-17-16)19(20)21/h3-9,12,15H,10-11H2,1-2H3
InChIKeyFBHHADOTFYHRAS-UHFFFAOYSA-N
XLogP3.77
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
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'}

Analyze N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine?
The IUPAC name of N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine (CID 90079477) is N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine is CN(C)CCC(Sc1ccc([N+](=O)[O-])cn1)c1ccccc1.
What is the InChIKey of N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine?
The InChIKey is FBHHADOTFYHRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-18(2)11-10-15(13-6-4-3-5-7-13)22-16-9-8-14(12-17-16)19(20)21/h3-9,12,15H,10-11H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine?
N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine has a molecular weight of 317.41 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 90079477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).