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

C12H11N3O2S — CID 43299910

IUPAC4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine
SMILESNc1cnccc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O2S/c13-11-7-14-6-5-12(11)18-8-9-1-3-10(4-2-9)15(16)17/h1-7H,8,13H2
InChIKeyBIUNHXRTZWICTR-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.86
Rot. Bonds4

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

4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine (PubChem CID 43299910) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine
PubChem CID43299910
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine
SMILESNc1cnccc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O2S/c13-11-7-14-6-5-12(11)18-8-9-1-3-10(4-2-9)15(16)17/h1-7H,8,13H2
InChIKeyBIUNHXRTZWICTR-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-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300122
4-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-3-amine
CID 43300028
5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline
CID 43305920
4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
CID 79134517
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate
CID 143409889
3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 132894059
4-(quinolin-6-ylmethylsulfanyl)pyridin-3-amine
CID 43300080
3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline
CID 43304718
4-nitropyridine;hydrate
CID 132647818
3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde
CID 10423735
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine?
The IUPAC name of 4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine (CID 43299910) is 4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine.
What is the SMILES notation for 4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine?
The canonical SMILES for 4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine is Nc1cnccc1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine?
The InChIKey is BIUNHXRTZWICTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-11-7-14-6-5-12(11)18-8-9-1-3-10(4-2-9)15(16)17/h1-7H,8,13H2.
What are the key properties of 4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine?
4-[(4-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-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine is sourced from PubChem (CID 43299910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).