N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine

C13H17NS2 — CID 115642878

IUPACN-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1ccc(SC)cc1
InChIInChI=1S/C13H17NS2/c1-3-9-16-10-8-14-11-12-4-6-13(15-2)7-5-12/h1,4-7,14H,8-11H2,2H3
InChIKeyGZTIYDVCTGZVIX-UHFFFAOYSA-N
MW251.42 g/mol
LogP2.86
Rot. Bonds7

About N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine

N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 115642878) has the molecular formula C13H17NS2 and a molecular weight of 251.42 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID115642878
Molecular FormulaC13H17NS2
Molecular Weight251.42 g/mol
Exact Mass251.08
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1ccc(SC)cc1
InChIInChI=1S/C13H17NS2/c1-3-9-16-10-8-14-11-12-4-6-13(15-2)7-5-12/h1,4-7,14H,8-11H2,2H3
InChIKeyGZTIYDVCTGZVIX-UHFFFAOYSA-N
XLogP2.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
CID 102809707
N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 104755850
2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 115642883
N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642911
2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
CID 106426448
methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate
CID 114187833
N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 113405500
N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106430011
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine
CID 103823533
N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642858

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 115642878) is N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1ccc(SC)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is GZTIYDVCTGZVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS2/c1-3-9-16-10-8-14-11-12-4-6-13(15-2)7-5-12/h1,4-7,14H,8-11H2,2H3.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 251.42 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 115642878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).