N'-(3-methylsulfanylpropyl)butane-1,4-diamine

C8H20N2S — CID 60895256

IUPACN'-(3-methylsulfanylpropyl)butane-1,4-diamine
SMILESCSCCCNCCCCN
InChIInChI=1S/C8H20N2S/c1-11-8-4-7-10-6-3-2-5-9/h10H,2-9H2,1H3
InChIKeyNPVDPZGSSGPVJX-UHFFFAOYSA-N
MW176.33 g/mol
LogP1.07
Rot. Bonds8

About N'-(3-methylsulfanylpropyl)butane-1,4-diamine

N'-(3-methylsulfanylpropyl)butane-1,4-diamine (PubChem CID 60895256) has the molecular formula C8H20N2S and a molecular weight of 176.33 g/mol. Its IUPAC name is N'-(3-methylsulfanylpropyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(3-methylsulfanylpropyl)butane-1,4-diamine
PubChem CID60895256
Molecular FormulaC8H20N2S
Molecular Weight176.33 g/mol
Exact Mass176.13
IUPAC NameN'-(3-methylsulfanylpropyl)butane-1,4-diamine
SMILESCSCCCNCCCCN
InChIInChI=1S/C8H20N2S/c1-11-8-4-7-10-6-3-2-5-9/h10H,2-9H2,1H3
InChIKeyNPVDPZGSSGPVJX-UHFFFAOYSA-N
XLogP1.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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'-(3-methylsulfanylpropyl)butane-1,4-diamine?
The IUPAC name of N'-(3-methylsulfanylpropyl)butane-1,4-diamine (CID 60895256) is N'-(3-methylsulfanylpropyl)butane-1,4-diamine.
What is the SMILES notation for N'-(3-methylsulfanylpropyl)butane-1,4-diamine?
The canonical SMILES for N'-(3-methylsulfanylpropyl)butane-1,4-diamine is CSCCCNCCCCN.
What is the InChIKey of N'-(3-methylsulfanylpropyl)butane-1,4-diamine?
The InChIKey is NPVDPZGSSGPVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S/c1-11-8-4-7-10-6-3-2-5-9/h10H,2-9H2,1H3.
What are the key properties of N'-(3-methylsulfanylpropyl)butane-1,4-diamine?
N'-(3-methylsulfanylpropyl)butane-1,4-diamine has a molecular weight of 176.33 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylsulfanylpropyl)butane-1,4-diamine is sourced from PubChem (CID 60895256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).