4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine

C12H11N3O2S — CID 43300122

IUPAC4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine
SMILESNc1cnccc1SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O2S/c13-10-7-14-6-5-12(10)18-8-9-3-1-2-4-11(9)15(16)17/h1-7H,8,13H2
InChIKeyGRQGUJGKHUXBEA-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.86
Rot. Bonds4

About 4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine

4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine (PubChem CID 43300122) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine.

Molecular Properties

Compound Name4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine
PubChem CID43300122
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine
SMILESNc1cnccc1SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O2S/c13-10-7-14-6-5-12(10)18-8-9-3-1-2-4-11(9)15(16)17/h1-7H,8,13H2
InChIKeyGRQGUJGKHUXBEA-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'}

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Related Compounds

4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43299910
2-[(3-amino-4-pyridinyl)sulfanylmethyl]benzonitrile
CID 43299591
6-[(2-nitrophenyl)methylsulfanyl]pyridazin-3-amine
CID 15032611
2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde
CID 139661430
methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate
CID 115460918
4-[(2,3-dichlorophenyl)methylsulfanyl]pyridin-3-amine
CID 107306654
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62187535
3-[(3-amino-4-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 62894086
2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 137224982
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
2-[(2-nitrophenyl)methylsulfanyl]ethanamine
CID 24697543

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine?
The IUPAC name of 4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine (CID 43300122) is 4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine.
What is the SMILES notation for 4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine?
The canonical SMILES for 4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine is Nc1cnccc1SCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine?
The InChIKey is GRQGUJGKHUXBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-10-7-14-6-5-12(10)18-8-9-3-1-2-4-11(9)15(16)17/h1-7H,8,13H2.
What are the key properties of 4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine?
4-[(2-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 4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine is sourced from PubChem (CID 43300122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).