4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane

C14H21N3S — CID 161438226

IUPAC4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane
SMILESC.CCn1cnc(C)c1CSc1ccc(N)cc1
InChIInChI=1S/C13H17N3S.CH4/c1-3-16-9-15-10(2)13(16)8-17-12-6-4-11(14)5-7-12;/h4-7,9H,3,8,14H2,1-2H3;1H4
InChIKeyVYXRUKLMTBFHNW-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.72
Rot. Bonds4

About 4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane

4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane (PubChem CID 161438226) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane.

Molecular Properties

Compound Name4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane
PubChem CID161438226
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane
SMILESC.CCn1cnc(C)c1CSc1ccc(N)cc1
InChIInChI=1S/C13H17N3S.CH4/c1-3-16-9-15-10(2)13(16)8-17-12-6-4-11(14)5-7-12;/h4-7,9H,3,8,14H2,1-2H3;1H4
InChIKeyVYXRUKLMTBFHNW-UHFFFAOYSA-N
XLogP3.72
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane?
The IUPAC name of 4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane (CID 161438226) is 4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane.
What is the SMILES notation for 4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane?
The canonical SMILES for 4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane is C.CCn1cnc(C)c1CSc1ccc(N)cc1.
What is the InChIKey of 4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane?
The InChIKey is VYXRUKLMTBFHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S.CH4/c1-3-16-9-15-10(2)13(16)8-17-12-6-4-11(14)5-7-12;/h4-7,9H,3,8,14H2,1-2H3;1H4.
What are the key properties of 4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane?
4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane has a molecular weight of 263.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]aniline;methane is sourced from PubChem (CID 161438226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).