3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide

C15H24N2S — CID 54987523

IUPAC3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide
SMILESCCN(Cc1cc(C)ccc1C)CC(C)C(N)=S
InChIInChI=1S/C15H24N2S/c1-5-17(9-13(4)15(16)18)10-14-8-11(2)6-7-12(14)3/h6-8,13H,5,9-10H2,1-4H3,(H2,16,18)
InChIKeyYSANOIRVTUBSGV-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.05
Rot. Bonds6

About 3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide

3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide (PubChem CID 54987523) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide
PubChem CID54987523
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide
SMILESCCN(Cc1cc(C)ccc1C)CC(C)C(N)=S
InChIInChI=1S/C15H24N2S/c1-5-17(9-13(4)15(16)18)10-14-8-11(2)6-7-12(14)3/h6-8,13H,5,9-10H2,1-4H3,(H2,16,18)
InChIKeyYSANOIRVTUBSGV-UHFFFAOYSA-N
XLogP3.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.05
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

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-(2,5-dimethylphenyl)-N-ethylacetamide
CID 62538346
N'-[(2,5-dimethylphenyl)methyl]-N'-ethylethane-1,2-diamine
CID 61481983
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 62161799
3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide
CID 64800753
1-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 78963628
3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 106865226
3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 61481727
1-[(2,5-dimethylphenyl)methyl-methylamino]propan-2-ol
CID 62333578
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2-(3-methylphenyl)acetamide
CID 55067661
2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide
CID 43175002
3-[ethyl-[(6-methoxy-2-pyridinyl)methyl]amino]-2-methylpropanethioamide
CID 63985285
3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide
CID 83933660

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide (CID 54987523) is 3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide is CCN(Cc1cc(C)ccc1C)CC(C)C(N)=S.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide?
The InChIKey is YSANOIRVTUBSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-5-17(9-13(4)15(16)18)10-14-8-11(2)6-7-12(14)3/h6-8,13H,5,9-10H2,1-4H3,(H2,16,18).
What are the key properties of 3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide?
3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide has a molecular weight of 264.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide is sourced from PubChem (CID 54987523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).