3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide

C17H28N2OS — CID 63285367

IUPAC3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H28N2OS/c1-17(2,3)15-7-5-14(6-8-15)13-19(11-12-20-4)10-9-16(18)21/h5-8H,9-13H2,1-4H3,(H2,18,21)
InChIKeyNCEDHKMYDWMWHZ-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.11
Rot. Bonds8

About 3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide

3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide (PubChem CID 63285367) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide
PubChem CID63285367
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H28N2OS/c1-17(2,3)15-7-5-14(6-8-15)13-19(11-12-20-4)10-9-16(18)21/h5-8H,9-13H2,1-4H3,(H2,18,21)
InChIKeyNCEDHKMYDWMWHZ-UHFFFAOYSA-N
XLogP3.11
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide (CID 63285367) is 3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide is COCCN(CCC(N)=S)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide?
The InChIKey is NCEDHKMYDWMWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-17(2,3)15-7-5-14(6-8-15)13-19(11-12-20-4)10-9-16(18)21/h5-8H,9-13H2,1-4H3,(H2,18,21).
What are the key properties of 3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide?
3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide has a molecular weight of 308.49 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 63285367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).