3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine

C12H26N2O2S — CID 63924027

IUPAC3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine
SMILESCCCCN(CC)C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C12H26N2O2S/c1-3-5-8-14(4-2)12(10-13)7-6-9-17(15,16)11-12/h3-11,13H2,1-2H3
InChIKeyLMVABDRQALDYEG-UHFFFAOYSA-N
MW262.42 g/mol
LogP1.01
Rot. Bonds6

About 3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine

3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine (PubChem CID 63924027) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine
PubChem CID63924027
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine
SMILESCCCCN(CC)C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C12H26N2O2S/c1-3-5-8-14(4-2)12(10-13)7-6-9-17(15,16)11-12/h3-11,13H2,1-2H3
InChIKeyLMVABDRQALDYEG-UHFFFAOYSA-N
XLogP1.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102991953
1-(aminomethyl)-N-butyl-N-ethylcyclododecan-1-amine
CID 60709925
3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine
CID 63922457
1-(aminomethyl)-N-ethyl-N-hexylcycloheptan-1-amine
CID 63481513
1-(aminomethyl)-N-ethyl-N-(3-fluoropropyl)cyclopentan-1-amine
CID 81106190
3-(aminomethyl)-N-(cyclopropylmethyl)-N-ethyl-1,1-dioxothiolan-3-amine
CID 63956770
3-[[1-(aminomethyl)cyclohexyl]-ethylamino]propan-1-ol
CID 62005069
1-(aminomethyl)-N-ethyl-N-(2-fluoroethyl)cyclopentan-1-amine
CID 80698631
3-(aminomethyl)-N-(cyclopropylmethyl)-1,1-dioxo-N-propylthiolan-3-amine
CID 63162741
3-(aminomethyl)-N-methyl-1,1-dioxo-N-propylthiolan-3-amine
CID 63163042
6-[[1-(aminomethyl)cyclohexyl]-ethylamino]hexan-1-ol
CID 107702972
3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine
CID 63922458

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine (CID 63924027) is 3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine is CCCCN(CC)C1(CN)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine?
The InChIKey is LMVABDRQALDYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-3-5-8-14(4-2)12(10-13)7-6-9-17(15,16)11-12/h3-11,13H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine?
3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine has a molecular weight of 262.42 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine is sourced from PubChem (CID 63924027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).