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N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine

C15H28N2S — CID 144977039

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(C)CCNCCCSC1=CC=CCC1
InChIInChI=1S/C15H28N2S/c1-14(2)17(3)12-11-16-10-7-13-18-15-8-5-4-6-9-15/h4-5,8,14,16H,6-7,9-13H2,1-3H3
InChIKeyIHTQLIUDFBUEDG-UHFFFAOYSA-N
MW268.47 g/mol
LogP3.27
Rot. Bonds9

About N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine

N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine (PubChem CID 144977039) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
PubChem CID144977039
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC NameN-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(C)CCNCCCSC1=CC=CCC1
InChIInChI=1S/C15H28N2S/c1-14(2)17(3)12-11-16-10-7-13-18-15-8-5-4-6-9-15/h4-5,8,14,16H,6-7,9-13H2,1-3H3
InChIKeyIHTQLIUDFBUEDG-UHFFFAOYSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine (CID 144977039) is N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine is CC(C)N(C)CCNCCCSC1=CC=CCC1.
What is the InChIKey of N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is IHTQLIUDFBUEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-14(2)17(3)12-11-16-10-7-13-18-15-8-5-4-6-9-15/h4-5,8,14,16H,6-7,9-13H2,1-3H3.
What are the key properties of N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine?
N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 268.47 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 144977039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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