3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine

C13H13N3S — CID 114000888

IUPAC3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccccc1CSc1ncc[nH]1
InChIInChI=1S/C13H13N3S/c14-7-3-6-11-4-1-2-5-12(11)10-17-13-15-8-9-16-13/h1-2,4-5,8-9H,7,10,14H2,(H,15,16)
InChIKeyBJAKCZJGEPORTF-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.01
Rot. Bonds3

About 3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine

3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine (PubChem CID 114000888) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
PubChem CID114000888
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccccc1CSc1ncc[nH]1
InChIInChI=1S/C13H13N3S/c14-7-3-6-11-4-1-2-5-12(11)10-17-13-15-8-9-16-13/h1-2,4-5,8-9H,7,10,14H2,(H,15,16)
InChIKeyBJAKCZJGEPORTF-UHFFFAOYSA-N
XLogP2.01
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 106924414
3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 54969971
3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 62771774
3-[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 54974621
3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 107754436
[3-(1H-imidazol-2-ylsulfanylmethyl)quinolin-2-yl]hydrazine
CID 107782372
2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide
CID 63564336
2-(1H-imidazol-2-ylsulfanylmethyl)pyrimidin-4-amine
CID 130608073
2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64525744
4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 106924447
2-(1H-imidazol-2-ylsulfanylmethyl)-1H-benzimidazole
CID 121223242
2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine
CID 107779655

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine (CID 114000888) is 3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1ccccc1CSc1ncc[nH]1.
What is the InChIKey of 3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is BJAKCZJGEPORTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c14-7-3-6-11-4-1-2-5-12(11)10-17-13-15-8-9-16-13/h1-2,4-5,8-9H,7,10,14H2,(H,15,16).
What are the key properties of 3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 243.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 114000888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).