3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one

C7H14N2OS — CID 84766736

IUPAC3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one
SMILESCN1C(=O)CCSCC1CN
InChIInChI=1S/C7H14N2OS/c1-9-6(4-8)5-11-3-2-7(9)10/h6H,2-5,8H2,1H3
InChIKeyKRXSSBDZFXWNSB-UHFFFAOYSA-N
MW174.27 g/mol
LogP-0.09
Rot. Bonds1

About 3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one

3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one (PubChem CID 84766736) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one
PubChem CID84766736
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC Name3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one
SMILESCN1C(=O)CCSCC1CN
InChIInChI=1S/C7H14N2OS/c1-9-6(4-8)5-11-3-2-7(9)10/h6H,2-5,8H2,1H3
InChIKeyKRXSSBDZFXWNSB-UHFFFAOYSA-N
XLogP-0.09
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one?
The IUPAC name of 3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one (CID 84766736) is 3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one?
The canonical SMILES for 3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one is CN1C(=O)CCSCC1CN.
What is the InChIKey of 3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one?
The InChIKey is KRXSSBDZFXWNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS/c1-9-6(4-8)5-11-3-2-7(9)10/h6H,2-5,8H2,1H3.
What are the key properties of 3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one?
3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one has a molecular weight of 174.27 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methyl-1,4-thiazepan-5-one is sourced from PubChem (CID 84766736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).