[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine

C12H15N3S — CID 43530165

IUPAC[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine
SMILESCn1ccnc1SCc1cccc(CN)c1
InChIInChI=1S/C12H15N3S/c1-15-6-5-14-12(15)16-9-11-4-2-3-10(7-11)8-13/h2-7H,8-9,13H2,1H3
InChIKeyJEXWAYUWURHYGL-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.17
Rot. Bonds4

About [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine

[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine (PubChem CID 43530165) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine
PubChem CID43530165
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine
SMILESCn1ccnc1SCc1cccc(CN)c1
InChIInChI=1S/C12H15N3S/c1-15-6-5-14-12(15)16-9-11-4-2-3-10(7-11)8-13/h2-7H,8-9,13H2,1H3
InChIKeyJEXWAYUWURHYGL-UHFFFAOYSA-N
XLogP2.17
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine?
The IUPAC name of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine (CID 43530165) is [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine.
What is the SMILES notation for [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine?
The canonical SMILES for [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine is Cn1ccnc1SCc1cccc(CN)c1.
What is the InChIKey of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine?
The InChIKey is JEXWAYUWURHYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-15-6-5-14-12(15)16-9-11-4-2-3-10(7-11)8-13/h2-7H,8-9,13H2,1H3.
What are the key properties of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine?
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine has a molecular weight of 233.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine is sourced from PubChem (CID 43530165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).