3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide

C16H26N2OS — CID 62780127

IUPAC3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide
SMILESCCC(C)N(CCOC)C(CC(N)=S)c1ccccc1
InChIInChI=1S/C16H26N2OS/c1-4-13(2)18(10-11-19-3)15(12-16(17)20)14-8-6-5-7-9-14/h5-9,13,15H,4,10-12H2,1-3H3,(H2,17,20)
InChIKeyMEDLLPKOAFCHHR-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.15
Rot. Bonds9

About 3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide

3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide (PubChem CID 62780127) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide
PubChem CID62780127
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide
SMILESCCC(C)N(CCOC)C(CC(N)=S)c1ccccc1
InChIInChI=1S/C16H26N2OS/c1-4-13(2)18(10-11-19-3)15(12-16(17)20)14-8-6-5-7-9-14/h5-9,13,15H,4,10-12H2,1-3H3,(H2,17,20)
InChIKeyMEDLLPKOAFCHHR-UHFFFAOYSA-N
XLogP3.15
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide
CID 62780451
3-[2-ethoxyethyl(ethyl)amino]-3-phenylpropanethioamide
CID 63695799
3-[methyl(2-methylbutyl)amino]-3-phenylpropanethioamide
CID 62779626
2-[2-methoxyethyl(propan-2-yl)amino]-1-phenylpropan-1-ol
CID 82960332
2-[2-methoxyethyl(pentan-3-yl)amino]-2-phenylacetohydrazide
CID 63577148
3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide
CID 55117640
N-[(1S)-2-methoxy-1-phenylethyl]-N-[(1R)-1-phenylpropyl]hydroxylamine
CID 134926804
N-(2-methoxyethyl)-N-(2-phenylsulfanylethyl)butan-2-amine
CID 78993247
3-[cyclopentyl(methyl)amino]-3-phenylpropanethioamide
CID 62779621
N,N,N',N'-tetrakis(2-methoxyethyl)-1,2-diphenylethane-1,2-diamine
CID 613655
1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83230949
1-(5-bromothiophen-2-yl)-N-butan-2-yl-N-(2-methoxyethyl)ethane-1,2-diamine
CID 55000952

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide?
The IUPAC name of 3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide (CID 62780127) is 3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide.
What is the SMILES notation for 3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide?
The canonical SMILES for 3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide is CCC(C)N(CCOC)C(CC(N)=S)c1ccccc1.
What is the InChIKey of 3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide?
The InChIKey is MEDLLPKOAFCHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-4-13(2)18(10-11-19-3)15(12-16(17)20)14-8-6-5-7-9-14/h5-9,13,15H,4,10-12H2,1-3H3,(H2,17,20).
What are the key properties of 3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide?
3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide has a molecular weight of 294.46 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide is sourced from PubChem (CID 62780127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).