4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one

C10H21N3O3S — CID 22984980

IUPAC4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
SMILESCNC1CS(=O)(=O)CCN(CCN(C)C)C1=O
InChIInChI=1S/C10H21N3O3S/c1-11-9-8-17(15,16)7-6-13(10(9)14)5-4-12(2)3/h9,11H,4-8H2,1-3H3
InChIKeyLSTIGJRFTHZRRW-UHFFFAOYSA-N
MW263.36 g/mol
LogP-1.61
Rot. Bonds4

About 4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one

4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one (PubChem CID 22984980) has the molecular formula C10H21N3O3S and a molecular weight of 263.36 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
PubChem CID22984980
Molecular FormulaC10H21N3O3S
Molecular Weight263.36 g/mol
Exact Mass263.13
IUPAC Name4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
SMILESCNC1CS(=O)(=O)CCN(CCN(C)C)C1=O
InChIInChI=1S/C10H21N3O3S/c1-11-9-8-17(15,16)7-6-13(10(9)14)5-4-12(2)3/h9,11H,4-8H2,1-3H3
InChIKeyLSTIGJRFTHZRRW-UHFFFAOYSA-N
XLogP-1.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one (CID 22984980) is 4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one is CNC1CS(=O)(=O)CCN(CCN(C)C)C1=O.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The InChIKey is LSTIGJRFTHZRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O3S/c1-11-9-8-17(15,16)7-6-13(10(9)14)5-4-12(2)3/h9,11H,4-8H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one has a molecular weight of 263.36 g/mol, XLogP of -1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one is sourced from PubChem (CID 22984980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).