N-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine

C14H20N2S — CID 129095775

IUPACN-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine
SMILESC=C(NC)N(S)/C(=C\C)c1ccc(C)c(C)c1
InChIInChI=1S/C14H20N2S/c1-6-14(16(17)12(4)15-5)13-8-7-10(2)11(3)9-13/h6-9,15,17H,4H2,1-3,5H3/b14-6-
InChIKeyHPBQHMNAPRXDQC-NSIKDUERSA-N
MW248.39 g/mol
LogP3.50
Rot. Bonds4

About N-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine

N-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine (PubChem CID 129095775) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is N-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine
PubChem CID129095775
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC NameN-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine
SMILESC=C(NC)N(S)/C(=C\C)c1ccc(C)c(C)c1
InChIInChI=1S/C14H20N2S/c1-6-14(16(17)12(4)15-5)13-8-7-10(2)11(3)9-13/h6-9,15,17H,4H2,1-3,5H3/b14-6-
InChIKeyHPBQHMNAPRXDQC-NSIKDUERSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine?
The IUPAC name of N-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine (CID 129095775) is N-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine.
What is the SMILES notation for N-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine?
The canonical SMILES for N-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine is C=C(NC)N(S)/C(=C\C)c1ccc(C)c(C)c1.
What is the InChIKey of N-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine?
The InChIKey is HPBQHMNAPRXDQC-NSIKDUERSA-N. The full InChI is InChI=1S/C14H20N2S/c1-6-14(16(17)12(4)15-5)13-8-7-10(2)11(3)9-13/h6-9,15,17H,4H2,1-3,5H3/b14-6-.
What are the key properties of N-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine?
N-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine has a molecular weight of 248.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3,4-dimethylphenyl)prop-1-enyl]-N-[1-(methylamino)ethenyl]thiohydroxylamine is sourced from PubChem (CID 129095775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).