3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline

C13H13N3O2S — CID 102926909

IUPAC3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline
SMILESCc1cc(C)nc(Sc2cc(N)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H13N3O2S/c1-8-3-9(2)15-13(4-8)19-12-6-10(14)5-11(7-12)16(17)18/h3-7H,14H2,1-2H3
InChIKeySOKOMPFBFWGMLC-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.34
Rot. Bonds3

About 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline

3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline (PubChem CID 102926909) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline.

Molecular Properties

Compound Name3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline
PubChem CID102926909
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline
SMILESCc1cc(C)nc(Sc2cc(N)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H13N3O2S/c1-8-3-9(2)15-13(4-8)19-12-6-10(14)5-11(7-12)16(17)18/h3-7H,14H2,1-2H3
InChIKeySOKOMPFBFWGMLC-UHFFFAOYSA-N
XLogP3.34
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide
CID 102924593
3-(4-bromophenyl)sulfanyl-5-nitroaniline
CID 80893175
1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone
CID 102925074
3-(3-bromophenyl)sulfanyl-5-nitroaniline
CID 80889044
3-(3-chlorophenyl)sulfanyl-5-nitroaniline
CID 80891991
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline
CID 80883786
3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol
CID 107772754
5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80883642
4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline
CID 102925861
4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 102924507
3-bromo-5-nitroaniline;hydrochloride
CID 112756585
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]aniline
CID 102924564

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline?
The IUPAC name of 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline (CID 102926909) is 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline.
What is the SMILES notation for 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline?
The canonical SMILES for 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline is Cc1cc(C)nc(Sc2cc(N)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline?
The InChIKey is SOKOMPFBFWGMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8-3-9(2)15-13(4-8)19-12-6-10(14)5-11(7-12)16(17)18/h3-7H,14H2,1-2H3.
What are the key properties of 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline?
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline has a molecular weight of 275.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline is sourced from PubChem (CID 102926909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).