4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline

C14H15N3O2S — CID 102925861

IUPAC4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline
SMILESCc1cc(C)nc(SCc2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H15N3O2S/c1-9-5-10(2)16-14(6-9)20-8-11-3-4-12(15)13(7-11)17(18)19/h3-7H,8,15H2,1-2H3
InChIKeyZSOOAECSFRKPGD-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.48
Rot. Bonds4

About 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline

4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline (PubChem CID 102925861) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline
PubChem CID102925861
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline
SMILESCc1cc(C)nc(SCc2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H15N3O2S/c1-9-5-10(2)16-14(6-9)20-8-11-3-4-12(15)13(7-11)17(18)19/h3-7H,8,15H2,1-2H3
InChIKeyZSOOAECSFRKPGD-UHFFFAOYSA-N
XLogP3.48
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.48
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

2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine
CID 102924528
(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
CID 134117528
4-(2-methylbutylsulfanylmethyl)-2-nitroaniline
CID 107756573
4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline
CID 62769498
2-[(3-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine
CID 102925539
2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol
CID 62188441
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid
CID 102925548
4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline
CID 40605952
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 61297511
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline
CID 102926909

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline?
The IUPAC name of 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline (CID 102925861) is 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline.
What is the SMILES notation for 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline?
The canonical SMILES for 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline is Cc1cc(C)nc(SCc2ccc(N)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline?
The InChIKey is ZSOOAECSFRKPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9-5-10(2)16-14(6-9)20-8-11-3-4-12(15)13(7-11)17(18)19/h3-7H,8,15H2,1-2H3.
What are the key properties of 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline?
4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline has a molecular weight of 289.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline is sourced from PubChem (CID 102925861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).