3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline

C14H19N3S — CID 69278563

IUPAC3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline
SMILESCCCc1ncc(CSc2ccc(N)cc2C)[nH]1
InChIInChI=1S/C14H19N3S/c1-3-4-14-16-8-12(17-14)9-18-13-6-5-11(15)7-10(13)2/h5-8H,3-4,9,15H2,1-2H3,(H,16,17)
InChIKeyVYUVPBZOXIHYSK-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.55
Rot. Bonds5

About 3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline

3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline (PubChem CID 69278563) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline
PubChem CID69278563
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline
SMILESCCCc1ncc(CSc2ccc(N)cc2C)[nH]1
InChIInChI=1S/C14H19N3S/c1-3-4-14-16-8-12(17-14)9-18-13-6-5-11(15)7-10(13)2/h5-8H,3-4,9,15H2,1-2H3,(H,16,17)
InChIKeyVYUVPBZOXIHYSK-UHFFFAOYSA-N
XLogP3.55
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline (CID 69278563) is 3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline is CCCc1ncc(CSc2ccc(N)cc2C)[nH]1.
What is the InChIKey of 3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline?
The InChIKey is VYUVPBZOXIHYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-3-4-14-16-8-12(17-14)9-18-13-6-5-11(15)7-10(13)2/h5-8H,3-4,9,15H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline?
3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline has a molecular weight of 261.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-propyl-1H-imidazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 69278563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).