3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide

C13H28N2S — CID 83155682

IUPAC3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide
SMILESCC(C)CCCN(CCC(N)=S)CC(C)C
InChIInChI=1S/C13H28N2S/c1-11(2)6-5-8-15(10-12(3)4)9-7-13(14)16/h11-12H,5-10H2,1-4H3,(H2,14,16)
InChIKeySEXUIRYYSTYENP-UHFFFAOYSA-N
MW244.45 g/mol
LogP3.06
Rot. Bonds9

About 3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide

3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide (PubChem CID 83155682) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide
PubChem CID83155682
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide
SMILESCC(C)CCCN(CCC(N)=S)CC(C)C
InChIInChI=1S/C13H28N2S/c1-11(2)6-5-8-15(10-12(3)4)9-7-13(14)16/h11-12H,5-10H2,1-4H3,(H2,14,16)
InChIKeySEXUIRYYSTYENP-UHFFFAOYSA-N
XLogP3.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pentanethioamide
CID 55011429
3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide
CID 114333630
3-[2-(3-methoxypropoxy)ethyl-(2-methylpropyl)amino]propanethioamide
CID 103179742
N'-(4-methylpentyl)-N'-(2-methylpropyl)propane-1,3-diamine
CID 83155603
2-[4-methylpentyl(propyl)amino]ethanethioamide
CID 83156045
3-[butyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 76917226
N'-hydroxy-3-[2-methylpropyl(nonyl)amino]propanimidamide
CID 76997716
5-[bis(2-methylpropyl)amino]-2,2-dimethylpentanethioamide
CID 65260345
N,N,N',N'-tetrakis(4-methylpentyl)methanediamine
CID 135274412
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-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide
CID 107869864
3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide
CID 79165346

Frequently Asked Questions

What is the IUPAC name of 3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide?
The IUPAC name of 3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide (CID 83155682) is 3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide.
What is the SMILES notation for 3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide?
The canonical SMILES for 3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide is CC(C)CCCN(CCC(N)=S)CC(C)C.
What is the InChIKey of 3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide?
The InChIKey is SEXUIRYYSTYENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-11(2)6-5-8-15(10-12(3)4)9-7-13(14)16/h11-12H,5-10H2,1-4H3,(H2,14,16).
What are the key properties of 3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide?
3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide has a molecular weight of 244.45 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide is sourced from PubChem (CID 83155682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).