5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide

C13H29N3S — CID 55011429

IUPAC5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide
SMILESCC(C)CN(CCCCC(N)=S)CCN(C)C
InChIInChI=1S/C13H29N3S/c1-12(2)11-16(10-9-15(3)4)8-6-5-7-13(14)17/h12H,5-11H2,1-4H3,(H2,14,17)
InChIKeyVYRWRUJMBLNFCI-UHFFFAOYSA-N
MW259.46 g/mol
LogP1.96
Rot. Bonds10

About 5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide

5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide (PubChem CID 55011429) has the molecular formula C13H29N3S and a molecular weight of 259.46 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide
PubChem CID55011429
Molecular FormulaC13H29N3S
Molecular Weight259.46 g/mol
Exact Mass259.21
IUPAC Name5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide
SMILESCC(C)CN(CCCCC(N)=S)CCN(C)C
InChIInChI=1S/C13H29N3S/c1-12(2)11-16(10-9-15(3)4)8-6-5-7-13(14)17/h12H,5-11H2,1-4H3,(H2,14,17)
InChIKeyVYRWRUJMBLNFCI-UHFFFAOYSA-N
XLogP1.96
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide
CID 83155682
4-(dimethylamino)butanethioamide;hydrochloride
CID 18941076
3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide
CID 114333630
methyl 4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]butanoate
CID 55010482
N'-[2-[bis(2-methylpropyl)amino]ethyl]-N-[2-[3-[bis(2-methylpropyl)amino]propyl-(2-methylpropyl)amino]ethyl]-N,N'-bis(2-methylpropyl)propane-1,3-diamine
CID 140903513
N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)-N-propan-2-ylpentane-1,5-diamine
CID 62425913
3-[2-(3-methoxypropoxy)ethyl-(2-methylpropyl)amino]propanethioamide
CID 103179742
2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-N'-hydroxyethanimidamide
CID 76912572
N'-[2-(dimethylamino)ethyl]-N,N'-bis(2-methylpropyl)pentane-1,5-diamine
CID 62426095
3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]propanehydrazide
CID 63585784
N'-(3-aminopropyl)-N'-(2-methylpropyl)butane-1,4-diamine
CID 86269595
N'-hydroxy-5-[2-methoxyethyl(2-methylpropyl)amino]pentanimidamide
CID 54986697

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide?
The IUPAC name of 5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide (CID 55011429) is 5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide?
The canonical SMILES for 5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide is CC(C)CN(CCCCC(N)=S)CCN(C)C.
What is the InChIKey of 5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide?
The InChIKey is VYRWRUJMBLNFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3S/c1-12(2)11-16(10-9-15(3)4)8-6-5-7-13(14)17/h12H,5-11H2,1-4H3,(H2,14,17).
What are the key properties of 5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide?
5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide has a molecular weight of 259.46 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide is sourced from PubChem (CID 55011429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).