3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine

C12H25N3O2S — CID 63236844

IUPAC3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine
SMILESCN1CCC(CN(C)C2CS(=O)(=O)CC2N)CC1
InChIInChI=1S/C12H25N3O2S/c1-14-5-3-10(4-6-14)7-15(2)12-9-18(16,17)8-11(12)13/h10-12H,3-9,13H2,1-2H3
InChIKeyDINXBHHAWLAUGE-UHFFFAOYSA-N
MW275.42 g/mol
LogP-0.62
Rot. Bonds3

About 3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine

3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine (PubChem CID 63236844) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine
PubChem CID63236844
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine
SMILESCN1CCC(CN(C)C2CS(=O)(=O)CC2N)CC1
InChIInChI=1S/C12H25N3O2S/c1-14-5-3-10(4-6-14)7-15(2)12-9-18(16,17)8-11(12)13/h10-12H,3-9,13H2,1-2H3
InChIKeyDINXBHHAWLAUGE-UHFFFAOYSA-N
XLogP-0.62
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 55175969
N,1-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine
CID 59369351
2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]-4-propylcyclohexane-1,2-diamine
CID 63233108
3-N-methyl-3-N-(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine
CID 62692734
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]cyclopropanamine
CID 138723132
N-[(4-aminocyclohexyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 60850713
N-methyl-1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 169319670
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]azetidin-3-amine
CID 63236886
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]cycloheptane-1-carboxylic acid
CID 63234790
4-ethyl-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]cyclohexane-1,2-diamine
CID 63275638
1-N-methyl-1-N-[2-(1-methylpiperidin-4-yl)ethyl]cyclopentane-1,2-diamine
CID 115117705
3-N,3-N-diethyl-1,1-dioxothiolane-3,4-diamine
CID 62694433

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine?
The IUPAC name of 3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine (CID 63236844) is 3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine?
The canonical SMILES for 3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine is CN1CCC(CN(C)C2CS(=O)(=O)CC2N)CC1.
What is the InChIKey of 3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine?
The InChIKey is DINXBHHAWLAUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-14-5-3-10(4-6-14)7-15(2)12-9-18(16,17)8-11(12)13/h10-12H,3-9,13H2,1-2H3.
What are the key properties of 3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine?
3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine has a molecular weight of 275.42 g/mol, XLogP of -0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]-1,1-dioxothiolane-3,4-diamine is sourced from PubChem (CID 63236844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).