N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine

C8H20N2S — CID 11367311

IUPACN'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine
SMILESCC(C)SCCNCCCN
InChIInChI=1S/C8H20N2S/c1-8(2)11-7-6-10-5-3-4-9/h8,10H,3-7,9H2,1-2H3
InChIKeyGZJFUXQTINCOSI-UHFFFAOYSA-N
MW176.33 g/mol
LogP1.07
Rot. Bonds7

About N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine

N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine (PubChem CID 11367311) has the molecular formula C8H20N2S and a molecular weight of 176.33 g/mol. Its IUPAC name is N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine
PubChem CID11367311
Molecular FormulaC8H20N2S
Molecular Weight176.33 g/mol
Exact Mass176.13
IUPAC NameN'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine
SMILESCC(C)SCCNCCCN
InChIInChI=1S/C8H20N2S/c1-8(2)11-7-6-10-5-3-4-9/h8,10H,3-7,9H2,1-2H3
InChIKeyGZJFUXQTINCOSI-UHFFFAOYSA-N
XLogP1.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
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'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine?
The IUPAC name of N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine (CID 11367311) is N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine?
The canonical SMILES for N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine is CC(C)SCCNCCCN.
What is the InChIKey of N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine?
The InChIKey is GZJFUXQTINCOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S/c1-8(2)11-7-6-10-5-3-4-9/h8,10H,3-7,9H2,1-2H3.
What are the key properties of N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine?
N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine has a molecular weight of 176.33 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine is sourced from PubChem (CID 11367311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).