1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine

C14H20N2S — CID 116643336

IUPAC1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine
SMILESCC#CCCNC(CN)c1ccc(SC)cc1
InChIInChI=1S/C14H20N2S/c1-3-4-5-10-16-14(11-15)12-6-8-13(17-2)9-7-12/h6-9,14,16H,5,10-11,15H2,1-2H3
InChIKeyRILYDFUOLPRYAS-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.41
Rot. Bonds6

About 1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine

1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine (PubChem CID 116643336) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine
PubChem CID116643336
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine
SMILESCC#CCCNC(CN)c1ccc(SC)cc1
InChIInChI=1S/C14H20N2S/c1-3-4-5-10-16-14(11-15)12-6-8-13(17-2)9-7-12/h6-9,14,16H,5,10-11,15H2,1-2H3
InChIKeyRILYDFUOLPRYAS-UHFFFAOYSA-N
XLogP2.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
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

2-N-Ethylamino-1-(4-methylthiophenyl)propane
CID 21978439
N-methyl-1-[4-(methylsulfanyl)phenyl]propan-2-amine
CID 46882957
2-N-Allylamino-1-(4-methylthiophenyl)propan
CID 44613067
2-N-Propargylamino-1-(4-methylthiophenyl)propane
CID 44613068
2-N-Methylamino-1-(4-ethylthiophenyl)propane
CID 44613451
2-N-Ethylamino-1-(4-ethylthiophenyl)propane
CID 44613452
2-N-Methylamino-1-(4-methylthiophenyl)butane
CID 44613575
2-N-Ethylamino-1-(4-methylthiophenyl)butane
CID 44613576
2-N-(n-Propyl)amino-1-(4-methylthiophenyl)butane
CID 44613577
2-N-Cyclopropylamino-1-(4-methylthiophenyl)butane
CID 44613579
2-N-Propargylamino-1-(4-methylthiophenyl)butane
CID 44613580
2-N-Ethylamino-1-(4-ethylthiophenyl)butane
CID 44613456

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine?
The IUPAC name of 1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine (CID 116643336) is 1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine is CC#CCCNC(CN)c1ccc(SC)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine?
The InChIKey is RILYDFUOLPRYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-3-4-5-10-16-14(11-15)12-6-8-13(17-2)9-7-12/h6-9,14,16H,5,10-11,15H2,1-2H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine?
1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine has a molecular weight of 248.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine is sourced from PubChem (CID 116643336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).