3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one

C10H20N2OS — CID 130933624

IUPAC3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
SMILESCC1CSCCN(C(=O)C(C)CN)C1
InChIInChI=1S/C10H20N2OS/c1-8-6-12(3-4-14-7-8)10(13)9(2)5-11/h8-9H,3-7,11H2,1-2H3
InChIKeyVLKBATGHAHGVDH-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.79
Rot. Bonds2

About 3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one

3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 130933624) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
PubChem CID130933624
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
SMILESCC1CSCCN(C(=O)C(C)CN)C1
InChIInChI=1S/C10H20N2OS/c1-8-6-12(3-4-14-7-8)10(13)9(2)5-11/h8-9H,3-7,11H2,1-2H3
InChIKeyVLKBATGHAHGVDH-UHFFFAOYSA-N
XLogP0.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one (CID 130933624) is 3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one is CC1CSCCN(C(=O)C(C)CN)C1.
What is the InChIKey of 3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is VLKBATGHAHGVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-8-6-12(3-4-14-7-8)10(13)9(2)5-11/h8-9H,3-7,11H2,1-2H3.
What are the key properties of 3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one?
3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 216.35 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 130933624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).