2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline

C13H17N3S — CID 66154918

IUPAC2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline
SMILESCCn1cncc1CSc1ccc(C)cc1N
InChIInChI=1S/C13H17N3S/c1-3-16-9-15-7-11(16)8-17-13-5-4-10(2)6-12(13)14/h4-7,9H,3,8,14H2,1-2H3
InChIKeyNKPGROQYXYBNOZ-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.09
Rot. Bonds4

About 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline

2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline (PubChem CID 66154918) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline
PubChem CID66154918
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline
SMILESCCn1cncc1CSc1ccc(C)cc1N
InChIInChI=1S/C13H17N3S/c1-3-16-9-15-7-11(16)8-17-13-5-4-10(2)6-12(13)14/h4-7,9H,3,8,14H2,1-2H3
InChIKeyNKPGROQYXYBNOZ-UHFFFAOYSA-N
XLogP3.09
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 66154718
3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline
CID 82841475
5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline
CID 112640823
4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
CID 79133368
2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline
CID 104797930
3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
CID 79830262
5-[(2-amino-4-methylphenyl)sulfanylmethyl]pyridin-2-amine
CID 112655209
3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline
CID 66152989
5-[(3-ethylimidazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 66154530
2-[(3-propylimidazol-4-yl)methylsulfanyl]phenol
CID 66153230
5-methyl-2-(2-methylidenebutylsulfanyl)aniline
CID 66044046
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline?
The IUPAC name of 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline (CID 66154918) is 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline.
What is the SMILES notation for 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline?
The canonical SMILES for 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline is CCn1cncc1CSc1ccc(C)cc1N.
What is the InChIKey of 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline?
The InChIKey is NKPGROQYXYBNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-3-16-9-15-7-11(16)8-17-13-5-4-10(2)6-12(13)14/h4-7,9H,3,8,14H2,1-2H3.
What are the key properties of 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline?
2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline has a molecular weight of 247.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline is sourced from PubChem (CID 66154918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).