S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride

C8H20Cl2N2OS — CID 23187639

IUPACS-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride
SMILESCN(C)CCC(=O)SCCCN.Cl.Cl
InChIInChI=1S/C8H18N2OS.2ClH/c1-10(2)6-4-8(11)12-7-3-5-9;;/h3-7,9H2,1-2H3;2*1H
InChIKeyDYPXURIESSRQCI-UHFFFAOYSA-N
MW263.23 g/mol
LogP1.39
Rot. Bonds6

About S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride

S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride (PubChem CID 23187639) has the molecular formula C8H20Cl2N2OS and a molecular weight of 263.23 g/mol. Its IUPAC name is S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride.

Molecular Properties

Compound NameS-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride
PubChem CID23187639
Molecular FormulaC8H20Cl2N2OS
Molecular Weight263.23 g/mol
Exact Mass262.07
IUPAC NameS-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride
SMILESCN(C)CCC(=O)SCCCN.Cl.Cl
InChIInChI=1S/C8H18N2OS.2ClH/c1-10(2)6-4-8(11)12-7-3-5-9;;/h3-7,9H2,1-2H3;2*1H
InChIKeyDYPXURIESSRQCI-UHFFFAOYSA-N
XLogP1.39
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(2-aminoethyl) butanethioate;hydrochloride
CID 170992696
bis(N',N'-dimethylpropane-1,3-diamine);dihydrochloride
CID 173033128
S-(2-acetamidoethyl) 8-aminooctanethioate
CID 155119307
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
CID 172746252
S-[2-(dimethylamino)ethyl] 3-oxobutanethioate
CID 20664905
S-(dimethylamino) 6-aminohexanethioate
CID 54348983
3-[3-(3-aminopropylsulfanyl)propylsulfanyl]-N-methyl-N-[3-(3-sulfanylpropylsulfanyl)propyl]propanamide
CID 148563347
3-(dimethylamino)-N,N-dimethylpropanamide;hydrochloride
CID 146155865
1-amino-5-(dimethylamino)pentan-2-one
CID 160666073
S-butyl nonanethioate
CID 10421399
N',N'-dimethylpropane-1,3-diamine;octanoic acid
CID 172808646
decanoic acid;N',N'-dimethylpropane-1,3-diamine
CID 172855493

Frequently Asked Questions

What is the IUPAC name of S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride?
The IUPAC name of S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride (CID 23187639) is S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride.
What is the SMILES notation for S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride?
The canonical SMILES for S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride is CN(C)CCC(=O)SCCCN.Cl.Cl.
What is the InChIKey of S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride?
The InChIKey is DYPXURIESSRQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS.2ClH/c1-10(2)6-4-8(11)12-7-3-5-9;;/h3-7,9H2,1-2H3;2*1H.
What are the key properties of S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride?
S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride has a molecular weight of 263.23 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride is sourced from PubChem (CID 23187639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).