2-[bis(3-methylbutyl)amino]propanethioamide

C13H28N2S — CID 107869869

IUPAC2-[bis(3-methylbutyl)amino]propanethioamide
SMILESCC(C)CCN(CCC(C)C)C(C)C(N)=S
InChIInChI=1S/C13H28N2S/c1-10(2)6-8-15(9-7-11(3)4)12(5)13(14)16/h10-12H,6-9H2,1-5H3,(H2,14,16)
InChIKeyIFKGOKTYKFERSO-UHFFFAOYSA-N
MW244.45 g/mol
LogP3.06
Rot. Bonds8

About 2-[bis(3-methylbutyl)amino]propanethioamide

2-[bis(3-methylbutyl)amino]propanethioamide (PubChem CID 107869869) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 2-[bis(3-methylbutyl)amino]propanethioamide.

Molecular Properties

Compound Name2-[bis(3-methylbutyl)amino]propanethioamide
PubChem CID107869869
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name2-[bis(3-methylbutyl)amino]propanethioamide
SMILESCC(C)CCN(CCC(C)C)C(C)C(N)=S
InChIInChI=1S/C13H28N2S/c1-10(2)6-8-15(9-7-11(3)4)12(5)13(14)16/h10-12H,6-9H2,1-5H3,(H2,14,16)
InChIKeyIFKGOKTYKFERSO-UHFFFAOYSA-N
XLogP3.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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

2-[3-Fluoropropyl(propan-2-yl)amino]ethanethioamide
CID 81105765
2-[Methyl(2-methylpropyl)amino]ethanethioamide
CID 43272131
(2S)-2-amino-3-methyl-N-propylbutanethioamide
CID 88267991
N-(2-aminoethyl)-3-methylbutanethioamide;ethane
CID 143500077
N-tert-butyl-2-(butylamino)-3-methylbutanethioamide
CID 10824235
4-[Methyl(propan-2-yl)amino]butanethioamide
CID 24692179
2-[Butyl(ethyl)amino]ethanethioamide
CID 24699289
3-[Methyl(3-methylbutyl)amino]propanethioamide
CID 28388016
2-(Dibutylamino)ethanethioamide
CID 28983104
3-[Ethyl(propan-2-yl)amino]-2-methylpropanethioamide
CID 43265791
4-[Ethyl(propan-2-yl)amino]butanethioamide
CID 43265806
2-Methyl-3-[propan-2-yl(propyl)amino]propanethioamide
CID 43269579

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-methylbutyl)amino]propanethioamide?
The IUPAC name of 2-[bis(3-methylbutyl)amino]propanethioamide (CID 107869869) is 2-[bis(3-methylbutyl)amino]propanethioamide.
What is the SMILES notation for 2-[bis(3-methylbutyl)amino]propanethioamide?
The canonical SMILES for 2-[bis(3-methylbutyl)amino]propanethioamide is CC(C)CCN(CCC(C)C)C(C)C(N)=S.
What is the InChIKey of 2-[bis(3-methylbutyl)amino]propanethioamide?
The InChIKey is IFKGOKTYKFERSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-10(2)6-8-15(9-7-11(3)4)12(5)13(14)16/h10-12H,6-9H2,1-5H3,(H2,14,16).
What are the key properties of 2-[bis(3-methylbutyl)amino]propanethioamide?
2-[bis(3-methylbutyl)amino]propanethioamide has a molecular weight of 244.45 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-methylbutyl)amino]propanethioamide is sourced from PubChem (CID 107869869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).