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

C17H28N2S — CID 114333630

IUPAC3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide
SMILESCC(C)CN(CCCCc1ccccc1)CCC(N)=S
InChIInChI=1S/C17H28N2S/c1-15(2)14-19(13-11-17(18)20)12-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H2,18,20)
InChIKeyOVXZNSMMNQATHY-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.64
Rot. Bonds10

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

3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide (PubChem CID 114333630) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide
PubChem CID114333630
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide
SMILESCC(C)CN(CCCCc1ccccc1)CCC(N)=S
InChIInChI=1S/C17H28N2S/c1-15(2)14-19(13-11-17(18)20)12-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H2,18,20)
InChIKeyOVXZNSMMNQATHY-UHFFFAOYSA-N
XLogP3.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide?
The IUPAC name of 3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide (CID 114333630) is 3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide.
What is the SMILES notation for 3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide?
The canonical SMILES for 3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide is CC(C)CN(CCCCc1ccccc1)CCC(N)=S.
What is the InChIKey of 3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide?
The InChIKey is OVXZNSMMNQATHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-15(2)14-19(13-11-17(18)20)12-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H2,18,20).
What are the key properties of 3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide?
3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide has a molecular weight of 292.49 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide is sourced from PubChem (CID 114333630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).