N-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine

C13H26N2O2S — CID 43614888

IUPACN-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)C1CCN(C)CC1
InChIInChI=1S/C13H26N2O2S/c1-11(12-3-7-15(2)8-4-12)14-13-5-9-18(16,17)10-6-13/h11-14H,3-10H2,1-2H3
InChIKeyIEAWQSWVEQJDIC-UHFFFAOYSA-N
MW274.43 g/mol
LogP0.88
Rot. Bonds3

About N-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine

N-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine (PubChem CID 43614888) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine
PubChem CID43614888
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC NameN-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)C1CCN(C)CC1
InChIInChI=1S/C13H26N2O2S/c1-11(12-3-7-15(2)8-4-12)14-13-5-9-18(16,17)10-6-13/h11-14H,3-10H2,1-2H3
InChIKeyIEAWQSWVEQJDIC-UHFFFAOYSA-N
XLogP0.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine (CID 43614888) is N-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine is CC(NC1CCS(=O)(=O)CC1)C1CCN(C)CC1.
What is the InChIKey of N-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine?
The InChIKey is IEAWQSWVEQJDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-11(12-3-7-15(2)8-4-12)14-13-5-9-18(16,17)10-6-13/h11-14H,3-10H2,1-2H3.
What are the key properties of N-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine?
N-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine has a molecular weight of 274.43 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43614888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).