(4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine

C7H16N2O2S — CID 84772482

IUPAC(4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine
SMILESCN1CCCS(=O)(=O)C(CN)C1
InChIInChI=1S/C7H16N2O2S/c1-9-3-2-4-12(10,11)7(5-8)6-9/h7H,2-6,8H2,1H3
InChIKeyLQXAWXLSWGASTL-UHFFFAOYSA-N
MW192.28 g/mol
LogP-0.94
Rot. Bonds1

About (4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine

(4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine (PubChem CID 84772482) has the molecular formula C7H16N2O2S and a molecular weight of 192.28 g/mol. Its IUPAC name is (4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine.

Molecular Properties

Compound Name(4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine
PubChem CID84772482
Molecular FormulaC7H16N2O2S
Molecular Weight192.28 g/mol
Exact Mass192.09
IUPAC Name(4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine
SMILESCN1CCCS(=O)(=O)C(CN)C1
InChIInChI=1S/C7H16N2O2S/c1-9-3-2-4-12(10,11)7(5-8)6-9/h7H,2-6,8H2,1H3
InChIKeyLQXAWXLSWGASTL-UHFFFAOYSA-N
XLogP-0.94
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine?
The IUPAC name of (4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine (CID 84772482) is (4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine.
What is the SMILES notation for (4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine?
The canonical SMILES for (4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine is CN1CCCS(=O)(=O)C(CN)C1.
What is the InChIKey of (4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine?
The InChIKey is LQXAWXLSWGASTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2S/c1-9-3-2-4-12(10,11)7(5-8)6-9/h7H,2-6,8H2,1H3.
What are the key properties of (4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine?
(4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine has a molecular weight of 192.28 g/mol, XLogP of -0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine is sourced from PubChem (CID 84772482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).