3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol

C17H28N2S — CID 105418786

IUPAC3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol
SMILESCN(CC(CS)c1ccccc1)CC1(N(C)C)CCC1
InChIInChI=1S/C17H28N2S/c1-18(2)17(10-7-11-17)14-19(3)12-16(13-20)15-8-5-4-6-9-15/h4-6,8-9,16,20H,7,10-14H2,1-3H3
InChIKeyWMJADKUPDBYPKW-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.12
Rot. Bonds7

About 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol

3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol (PubChem CID 105418786) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol.

Molecular Properties

Compound Name3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol
PubChem CID105418786
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol
SMILESCN(CC(CS)c1ccccc1)CC1(N(C)C)CCC1
InChIInChI=1S/C17H28N2S/c1-18(2)17(10-7-11-17)14-19(3)12-16(13-20)15-8-5-4-6-9-15/h4-6,8-9,16,20H,7,10-14H2,1-3H3
InChIKeyWMJADKUPDBYPKW-UHFFFAOYSA-N
XLogP3.12
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol
CID 105418791
2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-3-methylbutane-1-thiol
CID 105418772
N'-[[1-(dimethylamino)cyclobutyl]methyl]-N',2-dimethylpropane-1,3-diamine
CID 105413759
3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-phenylpropanenitrile
CID 105414729
1-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropan-2-ol
CID 105416136
1-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-methylbutan-2-ol
CID 105416413
N'-[[1-(dimethylamino)cyclobutyl]methyl]-1-(3,5-dimethylphenyl)-N'-methylethane-1,2-diamine
CID 105414502
1-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,3-dimethylbutan-2-ol
CID 105416425
4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol
CID 114952447
1-[[[2-(bromomethyl)-3-methylbutyl]-methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105416277
3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol
CID 82745986
N,N-dimethyl-1-[[methyl-[[2-(methylaminomethyl)phenyl]methyl]amino]methyl]cyclobutan-1-amine
CID 105417787

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol?
The IUPAC name of 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol (CID 105418786) is 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol.
What is the SMILES notation for 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol?
The canonical SMILES for 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol is CN(CC(CS)c1ccccc1)CC1(N(C)C)CCC1.
What is the InChIKey of 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol?
The InChIKey is WMJADKUPDBYPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-18(2)17(10-7-11-17)14-19(3)12-16(13-20)15-8-5-4-6-9-15/h4-6,8-9,16,20H,7,10-14H2,1-3H3.
What are the key properties of 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol?
3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol has a molecular weight of 292.49 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol is sourced from PubChem (CID 105418786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).