2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine

C12H11N3O2S — CID 43300860

IUPAC2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
SMILESNc1cccnc1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O2S/c13-11-5-2-6-14-12(11)18-8-9-3-1-4-10(7-9)15(16)17/h1-7H,8,13H2
InChIKeyDVCWPFHTJKIBCT-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.86
Rot. Bonds4

About 2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine

2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine (PubChem CID 43300860) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
PubChem CID43300860
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
SMILESNc1cccnc1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O2S/c13-11-5-2-6-14-12(11)18-8-9-3-1-4-10(7-9)15(16)17/h1-7H,8,13H2
InChIKeyDVCWPFHTJKIBCT-UHFFFAOYSA-N
XLogP2.86
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
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 2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-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

3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine
CID 143409987
8-[(3-nitrophenyl)methylsulfanyl]quinoline
CID 2326150
2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine
CID 46341180
2-[(3,5-difluorophenyl)methylsulfanyl]pyridin-3-amine
CID 105403862
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
CID 23293852
4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine
CID 34244500
4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine
CID 24700555
2-[(4-bromophenyl)methylsulfanyl]pyridin-3-amine
CID 43300797
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
4-[(3-amino-2-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63881758
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine?
The IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine (CID 43300860) is 2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine.
What is the SMILES notation for 2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine?
The canonical SMILES for 2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine is Nc1cccnc1SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine?
The InChIKey is DVCWPFHTJKIBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-11-5-2-6-14-12(11)18-8-9-3-1-4-10(7-9)15(16)17/h1-7H,8,13H2.
What are the key properties of 2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine?
2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine has a molecular weight of 261.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine is sourced from PubChem (CID 43300860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).