3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide

C16H26N2S — CID 54992271

IUPAC3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide
SMILESCC(CN(C)Cc1ccc(C(C)(C)C)cc1)C(N)=S
InChIInChI=1S/C16H26N2S/c1-12(15(17)19)10-18(5)11-13-6-8-14(9-7-13)16(2,3)4/h6-9,12H,10-11H2,1-5H3,(H2,17,19)
InChIKeyGGSUZQFPYDJXJB-UHFFFAOYSA-N
MW278.47 g/mol
LogP3.34
Rot. Bonds5

About 3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide

3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide (PubChem CID 54992271) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide
PubChem CID54992271
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC Name3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide
SMILESCC(CN(C)Cc1ccc(C(C)(C)C)cc1)C(N)=S
InChIInChI=1S/C16H26N2S/c1-12(15(17)19)10-18(5)11-13-6-8-14(9-7-13)16(2,3)4/h6-9,12H,10-11H2,1-5H3,(H2,17,19)
InChIKeyGGSUZQFPYDJXJB-UHFFFAOYSA-N
XLogP3.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 53.34
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

2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide
CID 43175002
3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide
CID 82918323
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54991879
2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250873
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide
CID 77070215
3-[(4-tert-butylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 43186214
2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid
CID 115462363
3-(4-tert-butylphenyl)propanethioamide
CID 82080145
3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910333
2-N-[(4-tert-butylphenyl)methyl]-2-N-methylpropane-1,2-diamine
CID 117039966
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide (CID 54992271) is 3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide is CC(CN(C)Cc1ccc(C(C)(C)C)cc1)C(N)=S.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide?
The InChIKey is GGSUZQFPYDJXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-12(15(17)19)10-18(5)11-13-6-8-14(9-7-13)16(2,3)4/h6-9,12H,10-11H2,1-5H3,(H2,17,19).
What are the key properties of 3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide?
3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide has a molecular weight of 278.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide is sourced from PubChem (CID 54992271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).