3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine

C7H12N2OS — CID 143596527

IUPAC3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine
SMILESNC#CCN1CCS(=O)CC1
InChIInChI=1S/C7H12N2OS/c8-2-1-3-9-4-6-11(10)7-5-9/h3-8H2
InChIKeyQXGMAAHDUBWSMG-UHFFFAOYSA-N
MW172.25 g/mol
LogP-1.03
Rot. Bonds1

About 3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine

3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine (PubChem CID 143596527) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine.

Molecular Properties

Compound Name3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine
PubChem CID143596527
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine
SMILESNC#CCN1CCS(=O)CC1
InChIInChI=1S/C7H12N2OS/c8-2-1-3-9-4-6-11(10)7-5-9/h3-8H2
InChIKeyQXGMAAHDUBWSMG-UHFFFAOYSA-N
XLogP-1.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine?
The IUPAC name of 3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine (CID 143596527) is 3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine.
What is the SMILES notation for 3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine?
The canonical SMILES for 3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine is NC#CCN1CCS(=O)CC1.
What is the InChIKey of 3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine?
The InChIKey is QXGMAAHDUBWSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c8-2-1-3-9-4-6-11(10)7-5-9/h3-8H2.
What are the key properties of 3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine?
3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine has a molecular weight of 172.25 g/mol, XLogP of -1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxo-1,4-thiazinan-4-yl)prop-1-yn-1-amine is sourced from PubChem (CID 143596527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).