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

C13H28N2S — CID 105418791

IUPAC2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol
SMILESCCC(CS)CN(C)CC1(N(C)C)CCC1
InChIInChI=1S/C13H28N2S/c1-5-12(10-16)9-15(4)11-13(14(2)3)7-6-8-13/h12,16H,5-11H2,1-4H3
InChIKeyRWLYKALNLFFZSW-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.36
Rot. Bonds7

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

2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol (PubChem CID 105418791) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol.

Molecular Properties

Compound Name2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol
PubChem CID105418791
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol
SMILESCCC(CS)CN(C)CC1(N(C)C)CCC1
InChIInChI=1S/C13H28N2S/c1-5-12(10-16)9-15(4)11-13(14(2)3)7-6-8-13/h12,16H,5-11H2,1-4H3
InChIKeyRWLYKALNLFFZSW-UHFFFAOYSA-N
XLogP2.36
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.36
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]-3-methylbutane-1-thiol
CID 105418772
N'-[[1-(dimethylamino)cyclobutyl]methyl]-2-ethyl-N'-methylbutane-1,4-diamine
CID 105421320
3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-phenylpropane-1-thiol
CID 105418786
N'-[[1-(dimethylamino)cyclobutyl]methyl]-N',2-dimethylpropane-1,3-diamine
CID 105413759
1-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-methylbutan-2-ol
CID 105416413
N'-[[1-(dimethylamino)cyclobutyl]methyl]-N'-methyl-N-pentan-3-ylethane-1,2-diamine
CID 105418094
1-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,3-dimethylbutan-2-ol
CID 105416425
1-[[[2-(bromomethyl)-3-methylbutyl]-methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105416277
3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-ethoxypropanoic acid
CID 105418423
N'-[[1-(dimethylamino)cyclobutyl]methyl]-N'-methyl-2-(2-methylpropyl)butane-1,4-diamine
CID 105421315
1-[[3-bromopropyl(methyl)amino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105416269
methyl 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-methylpropanoate
CID 105415482

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol?
The IUPAC name of 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol (CID 105418791) is 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol.
What is the SMILES notation for 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol?
The canonical SMILES for 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol is CCC(CS)CN(C)CC1(N(C)C)CCC1.
What is the InChIKey of 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol?
The InChIKey is RWLYKALNLFFZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-5-12(10-16)9-15(4)11-13(14(2)3)7-6-8-13/h12,16H,5-11H2,1-4H3.
What are the key properties of 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol?
2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol has a molecular weight of 244.45 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]butane-1-thiol is sourced from PubChem (CID 105418791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).