N',N'-diethyl-N-methylsulfanylpropane-1,3-diamine

C8H20N2S — CID 123272375

IUPACN',N'-diethyl-N-methylsulfanylpropane-1,3-diamine
SMILESCCN(CC)CCCNSC
InChIInChI=1S/C8H20N2S/c1-4-10(5-2)8-6-7-9-11-3/h9H,4-8H2,1-3H3
InChIKeyDMDLDNPAQITVOX-UHFFFAOYSA-N
MW176.33 g/mol
LogP1.59
Rot. Bonds7

About N',N'-diethyl-N-methylsulfanylpropane-1,3-diamine

N',N'-diethyl-N-methylsulfanylpropane-1,3-diamine (PubChem CID 123272375) has the molecular formula C8H20N2S and a molecular weight of 176.33 g/mol. Its IUPAC name is N',N'-diethyl-N-methylsulfanylpropane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-methylsulfanylpropane-1,3-diamine
PubChem CID123272375
Molecular FormulaC8H20N2S
Molecular Weight176.33 g/mol
Exact Mass176.13
IUPAC NameN',N'-diethyl-N-methylsulfanylpropane-1,3-diamine
SMILESCCN(CC)CCCNSC
InChIInChI=1S/C8H20N2S/c1-4-10(5-2)8-6-7-9-11-3/h9H,4-8H2,1-3H3
InChIKeyDMDLDNPAQITVOX-UHFFFAOYSA-N
XLogP1.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Propanediamine, N1-(3-aminopropyl)-N1,N3,N3-trimethyl-
CID 88083
n,n-Dipropylpropane-1,3-diamine
CID 239005
2-{[3-(Diethylamino)propyl]amino}ethanethiol
CID 262971
Bis(3-aminopropyl)-dimethylazanium
CID 9855731
1,3-Propanediamine, N-(3-aminopropyl)-N-ethyl-
CID 13074402
N'-(3-aminopropyl)-N'-propylpropane-1,3-diamine
CID 14122863
3-Amino-N,N,N-triethylpropan-1-aminium
CID 17763557
Ethanethiol, 1-[bis(3-aminopropyl)amino]-
CID 19757883
3-Aminopropyl-[3-(dimethylamino)propyl]-dimethylazanium
CID 20207732
Bis(3-aminopropyl)-diethylazanium
CID 20247935
3-Aminopropyl-diethyl-methylazanium
CID 21621541
3-[3-(Dimethylamino)propylamino]propanethial
CID 21983344

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-methylsulfanylpropane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-methylsulfanylpropane-1,3-diamine (CID 123272375) is N',N'-diethyl-N-methylsulfanylpropane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-methylsulfanylpropane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-methylsulfanylpropane-1,3-diamine is CCN(CC)CCCNSC.
What is the InChIKey of N',N'-diethyl-N-methylsulfanylpropane-1,3-diamine?
The InChIKey is DMDLDNPAQITVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S/c1-4-10(5-2)8-6-7-9-11-3/h9H,4-8H2,1-3H3.
What are the key properties of N',N'-diethyl-N-methylsulfanylpropane-1,3-diamine?
N',N'-diethyl-N-methylsulfanylpropane-1,3-diamine has a molecular weight of 176.33 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-methylsulfanylpropane-1,3-diamine is sourced from PubChem (CID 123272375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).