3-[methyl(2-propylsulfonylethyl)amino]butanethioamide

C10H22N2O2S2 — CID 106724853

IUPAC3-[methyl(2-propylsulfonylethyl)amino]butanethioamide
SMILESCCCS(=O)(=O)CCN(C)C(C)CC(N)=S
InChIInChI=1S/C10H22N2O2S2/c1-4-6-16(13,14)7-5-12(3)9(2)8-10(11)15/h9H,4-8H2,1-3H3,(H2,11,15)
InChIKeyCHXWWTWLHSACAQ-UHFFFAOYSA-N
MW266.43 g/mol
LogP0.81
Rot. Bonds8

About 3-[methyl(2-propylsulfonylethyl)amino]butanethioamide

3-[methyl(2-propylsulfonylethyl)amino]butanethioamide (PubChem CID 106724853) has the molecular formula C10H22N2O2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 3-[methyl(2-propylsulfonylethyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl(2-propylsulfonylethyl)amino]butanethioamide
PubChem CID106724853
Molecular FormulaC10H22N2O2S2
Molecular Weight266.43 g/mol
Exact Mass266.11
IUPAC Name3-[methyl(2-propylsulfonylethyl)amino]butanethioamide
SMILESCCCS(=O)(=O)CCN(C)C(C)CC(N)=S
InChIInChI=1S/C10H22N2O2S2/c1-4-6-16(13,14)7-5-12(3)9(2)8-10(11)15/h9H,4-8H2,1-3H3,(H2,11,15)
InChIKeyCHXWWTWLHSACAQ-UHFFFAOYSA-N
XLogP0.81
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(2-propylsulfonylethyl)amino]butanimidamide
CID 106725449
3-[2-hydroxyethyl(methyl)amino]butanethioamide
CID 60961415
3-[dimethylsulfamoyl(methyl)amino]butanethioamide
CID 63223961
3-[decyl(methyl)amino]butanethioamide
CID 63512531
3-[hexyl(methyl)amino]butanethioamide
CID 63223651
3-[methyl(2-methylpropyl)amino]butanethioamide
CID 60913501
3-[methyl(2-methylsulfanylethyl)amino]butanethioamide
CID 112659818
3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide
CID 79355892
methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate
CID 63948089
3-[(3-methoxy-3-methylbutyl)-methylamino]butanethioamide
CID 103033740
1-chloro-N-(2-ethylsulfonylethyl)-N-methylpropan-2-amine
CID 106731281
methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate
CID 63223458

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-propylsulfonylethyl)amino]butanethioamide?
The IUPAC name of 3-[methyl(2-propylsulfonylethyl)amino]butanethioamide (CID 106724853) is 3-[methyl(2-propylsulfonylethyl)amino]butanethioamide.
What is the SMILES notation for 3-[methyl(2-propylsulfonylethyl)amino]butanethioamide?
The canonical SMILES for 3-[methyl(2-propylsulfonylethyl)amino]butanethioamide is CCCS(=O)(=O)CCN(C)C(C)CC(N)=S.
What is the InChIKey of 3-[methyl(2-propylsulfonylethyl)amino]butanethioamide?
The InChIKey is CHXWWTWLHSACAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2S2/c1-4-6-16(13,14)7-5-12(3)9(2)8-10(11)15/h9H,4-8H2,1-3H3,(H2,11,15).
What are the key properties of 3-[methyl(2-propylsulfonylethyl)amino]butanethioamide?
3-[methyl(2-propylsulfonylethyl)amino]butanethioamide has a molecular weight of 266.43 g/mol, XLogP of 0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-propylsulfonylethyl)amino]butanethioamide is sourced from PubChem (CID 106724853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).