3-[butan-2-yl(methyl)amino]butanethioamide

C9H20N2S — CID 60913502

IUPAC3-[butan-2-yl(methyl)amino]butanethioamide
SMILESCCC(C)N(C)C(C)CC(N)=S
InChIInChI=1S/C9H20N2S/c1-5-7(2)11(4)8(3)6-9(10)12/h7-8H,5-6H2,1-4H3,(H2,10,12)
InChIKeyGFZVWMIUMWVCQE-UHFFFAOYSA-N
MW188.34 g/mol
LogP1.78
Rot. Bonds5

About 3-[butan-2-yl(methyl)amino]butanethioamide

3-[butan-2-yl(methyl)amino]butanethioamide (PubChem CID 60913502) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 3-[butan-2-yl(methyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[butan-2-yl(methyl)amino]butanethioamide
PubChem CID60913502
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name3-[butan-2-yl(methyl)amino]butanethioamide
SMILESCCC(C)N(C)C(C)CC(N)=S
InChIInChI=1S/C9H20N2S/c1-5-7(2)11(4)8(3)6-9(10)12/h7-8H,5-6H2,1-4H3,(H2,10,12)
InChIKeyGFZVWMIUMWVCQE-UHFFFAOYSA-N
XLogP1.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 51.78
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-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N,N-dimethylpropanamide
CID 63224012
3-(diethylamino)butanethioamide
CID 60913330
3-[methyl(2-methylpropyl)amino]butanethioamide
CID 60913501
3-[2-hydroxyethyl(methyl)amino]butanethioamide
CID 60961415
3-methylpentanethioamide
CID 54078997
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylformamide
CID 64991857
2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide
CID 63224149
3-ethylpentanethioamide
CID 82925647
3-[dimethylsulfamoyl(methyl)amino]butanethioamide
CID 63223961
3-[methyl(2-methylsulfanylethyl)amino]butanethioamide
CID 112659818
3-[1-(dimethylamino)propan-2-yl-ethylamino]butanethioamide
CID 103189028
3-[decyl(methyl)amino]butanethioamide
CID 63512531

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(methyl)amino]butanethioamide?
The IUPAC name of 3-[butan-2-yl(methyl)amino]butanethioamide (CID 60913502) is 3-[butan-2-yl(methyl)amino]butanethioamide.
What is the SMILES notation for 3-[butan-2-yl(methyl)amino]butanethioamide?
The canonical SMILES for 3-[butan-2-yl(methyl)amino]butanethioamide is CCC(C)N(C)C(C)CC(N)=S.
What is the InChIKey of 3-[butan-2-yl(methyl)amino]butanethioamide?
The InChIKey is GFZVWMIUMWVCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-5-7(2)11(4)8(3)6-9(10)12/h7-8H,5-6H2,1-4H3,(H2,10,12).
What are the key properties of 3-[butan-2-yl(methyl)amino]butanethioamide?
3-[butan-2-yl(methyl)amino]butanethioamide has a molecular weight of 188.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(methyl)amino]butanethioamide is sourced from PubChem (CID 60913502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).