N-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline

C14H17N3S — CID 55024778

IUPACN-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCc1nccn1C
InChIInChI=1S/C14H17N3S/c1-3-10-18-13-7-5-4-6-12(13)16-11-14-15-8-9-17(14)2/h3-9,16H,1,10-11H2,2H3
InChIKeyWHVXFSVUCJYZES-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.31
Rot. Bonds6

About N-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline

N-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline (PubChem CID 55024778) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline
PubChem CID55024778
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCc1nccn1C
InChIInChI=1S/C14H17N3S/c1-3-10-18-13-7-5-4-6-12(13)16-11-14-15-8-9-17(14)2/h3-9,16H,1,10-11H2,2H3
InChIKeyWHVXFSVUCJYZES-UHFFFAOYSA-N
XLogP3.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline (CID 55024778) is N-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NCc1nccn1C.
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline?
The InChIKey is WHVXFSVUCJYZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-3-10-18-13-7-5-4-6-12(13)16-11-14-15-8-9-17(14)2/h3-9,16H,1,10-11H2,2H3.
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline?
N-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline has a molecular weight of 259.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 55024778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).