N-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine

C13H16N2S — CID 144859444

IUPACN-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine
SMILESC#CCN(C)CC(=C)c1cccc(NS)c1
InChIInChI=1S/C13H16N2S/c1-4-8-15(3)10-11(2)12-6-5-7-13(9-12)14-16/h1,5-7,9,14,16H,2,8,10H2,3H3
InChIKeyUNKLZIYOHNFCSQ-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.52
Rot. Bonds5

About N-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine

N-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine (PubChem CID 144859444) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is N-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine
PubChem CID144859444
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC NameN-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine
SMILESC#CCN(C)CC(=C)c1cccc(NS)c1
InChIInChI=1S/C13H16N2S/c1-4-8-15(3)10-11(2)12-6-5-7-13(9-12)14-16/h1,5-7,9,14,16H,2,8,10H2,3H3
InChIKeyUNKLZIYOHNFCSQ-UHFFFAOYSA-N
XLogP2.52
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-prop-2-ynyl-2-thiophen-2-ylprop-2-en-1-amine
CID 118140947
2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine
CID 118152194
2-benzyl-N-methyl-N-prop-2-ynylprop-2-en-1-amine
CID 118152238
N-(3-acetylphenyl)-2-[2-hydroxypropyl(methyl)amino]acetamide
CID 62334507
3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 167716180
2-(3-hydrazinylphenyl)prop-2-en-1-ol
CID 118152190
N-(3-acetylphenyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 115666921
N-methyl-N-(2-phenylprop-2-enyl)but-3-yn-2-amine
CID 118140829
N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9048960
2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium
CID 118987166
2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79284408
(E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine
CID 18333851

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine?
The IUPAC name of N-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine (CID 144859444) is N-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine.
What is the SMILES notation for N-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine?
The canonical SMILES for N-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine is C#CCN(C)CC(=C)c1cccc(NS)c1.
What is the InChIKey of N-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine?
The InChIKey is UNKLZIYOHNFCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-4-8-15(3)10-11(2)12-6-5-7-13(9-12)14-16/h1,5-7,9,14,16H,2,8,10H2,3H3.
What are the key properties of N-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine?
N-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine has a molecular weight of 232.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[methyl(prop-2-ynyl)amino]prop-1-en-2-yl]phenyl]thiohydroxylamine is sourced from PubChem (CID 144859444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).