2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile

C8H15N3OS — CID 63030266

IUPAC2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile
SMILESN#CC(N)CCN1CCS(=O)CC1
InChIInChI=1S/C8H15N3OS/c9-7-8(10)1-2-11-3-5-13(12)6-4-11/h8H,1-6,10H2
InChIKeyIUUZKNDBFLVLQH-UHFFFAOYSA-N
MW201.29 g/mol
LogP-0.71
Rot. Bonds3

About 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile

2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile (PubChem CID 63030266) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile.

Molecular Properties

Compound Name2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile
PubChem CID63030266
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile
SMILESN#CC(N)CCN1CCS(=O)CC1
InChIInChI=1S/C8H15N3OS/c9-7-8(10)1-2-11-3-5-13(12)6-4-11/h8H,1-6,10H2
InChIKeyIUUZKNDBFLVLQH-UHFFFAOYSA-N
XLogP-0.71
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile?
The IUPAC name of 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile (CID 63030266) is 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile.
What is the SMILES notation for 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile?
The canonical SMILES for 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile is N#CC(N)CCN1CCS(=O)CC1.
What is the InChIKey of 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile?
The InChIKey is IUUZKNDBFLVLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c9-7-8(10)1-2-11-3-5-13(12)6-4-11/h8H,1-6,10H2.
What are the key properties of 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile?
2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile has a molecular weight of 201.29 g/mol, XLogP of -0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanenitrile is sourced from PubChem (CID 63030266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).