N',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine

C7H18N2S — CID 123779361

IUPACN',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine
SMILESCSCNCCCN(C)C
InChIInChI=1S/C7H18N2S/c1-9(2)6-4-5-8-7-10-3/h8H,4-7H2,1-3H3
InChIKeyMBGAWPNNTODKJE-UHFFFAOYSA-N
MW162.30 g/mol
LogP0.85
Rot. Bonds6

About N',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine

N',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine (PubChem CID 123779361) has the molecular formula C7H18N2S and a molecular weight of 162.30 g/mol. Its IUPAC name is N',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine
PubChem CID123779361
Molecular FormulaC7H18N2S
Molecular Weight162.30 g/mol
Exact Mass162.12
IUPAC NameN',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine
SMILESCSCNCCCN(C)C
InChIInChI=1S/C7H18N2S/c1-9(2)6-4-5-8-7-10-3/h8H,4-7H2,1-3H3
InChIKeyMBGAWPNNTODKJE-UHFFFAOYSA-N
XLogP0.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(methylsulfanylmethyl)propan-1-amine
CID 21822566
N-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine
CID 59934663
N'-(1-methylsulfanylethyl)propane-1,3-diamine
CID 88531079
N',N'-dimethyl-N-methylsulfanylpropane-1,3-diamine
CID 88958902
N'-(methylsulfanylmethyl)propane-1,3-diamine
CID 123451473
N-[dimethyl(methylsulfanyl)-lambda4-sulfanyl]-N',N'-dimethylpropane-1,3-diamine
CID 123554832
N-methyl-N'-[[3-(methylamino)propylamino]methylsulfanylmethyl]propane-1,3-diamine
CID 142025853
N',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine
CID 170253664
N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine
CID 174139657
N-(propylaminomethylsulfanylmethyl)propan-1-amine
CID 21822562
N-(ethylaminomethylsulfanylmethyl)ethanamine
CID 21822564
N-(butylaminomethylsulfanylmethyl)butan-1-amine
CID 21822588

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine (CID 123779361) is N',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine is CSCNCCCN(C)C.
What is the InChIKey of N',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine?
The InChIKey is MBGAWPNNTODKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2S/c1-9(2)6-4-5-8-7-10-3/h8H,4-7H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine?
N',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine has a molecular weight of 162.30 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine is sourced from PubChem (CID 123779361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).