3-N-methylsulfanylpentane-1,3-diamine

C6H16N2S — CID 154110068

IUPAC3-N-methylsulfanylpentane-1,3-diamine
SMILESCCC(CCN)NSC
InChIInChI=1S/C6H16N2S/c1-3-6(4-5-7)8-9-2/h6,8H,3-5,7H2,1-2H3
InChIKeyFGNZWZUNJZISHS-UHFFFAOYSA-N
MW148.28 g/mol
LogP0.98
Rot. Bonds5

About 3-N-methylsulfanylpentane-1,3-diamine

3-N-methylsulfanylpentane-1,3-diamine (PubChem CID 154110068) has the molecular formula C6H16N2S and a molecular weight of 148.28 g/mol. Its IUPAC name is 3-N-methylsulfanylpentane-1,3-diamine.

Molecular Properties

Compound Name3-N-methylsulfanylpentane-1,3-diamine
PubChem CID154110068
Molecular FormulaC6H16N2S
Molecular Weight148.28 g/mol
Exact Mass148.10
IUPAC Name3-N-methylsulfanylpentane-1,3-diamine
SMILESCCC(CCN)NSC
InChIInChI=1S/C6H16N2S/c1-3-6(4-5-7)8-9-2/h6,8H,3-5,7H2,1-2H3
InChIKeyFGNZWZUNJZISHS-UHFFFAOYSA-N
XLogP0.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-methylsulfanylpentane-1,3-diamine?
The IUPAC name of 3-N-methylsulfanylpentane-1,3-diamine (CID 154110068) is 3-N-methylsulfanylpentane-1,3-diamine.
What is the SMILES notation for 3-N-methylsulfanylpentane-1,3-diamine?
The canonical SMILES for 3-N-methylsulfanylpentane-1,3-diamine is CCC(CCN)NSC.
What is the InChIKey of 3-N-methylsulfanylpentane-1,3-diamine?
The InChIKey is FGNZWZUNJZISHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2S/c1-3-6(4-5-7)8-9-2/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 3-N-methylsulfanylpentane-1,3-diamine?
3-N-methylsulfanylpentane-1,3-diamine has a molecular weight of 148.28 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methylsulfanylpentane-1,3-diamine is sourced from PubChem (CID 154110068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).