1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile

C8H15N3OS — CID 167161820

IUPAC1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile
SMILESCN(CN1CCC(C#N)CC1)SO
InChIInChI=1S/C8H15N3OS/c1-10(13-12)7-11-4-2-8(6-9)3-5-11/h8,12H,2-5,7H2,1H3
InChIKeyJKABZTSBHVVIGL-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.23
Rot. Bonds3

About 1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile

1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile (PubChem CID 167161820) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile
PubChem CID167161820
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile
SMILESCN(CN1CCC(C#N)CC1)SO
InChIInChI=1S/C8H15N3OS/c1-10(13-12)7-11-4-2-8(6-9)3-5-11/h8,12H,2-5,7H2,1H3
InChIKeyJKABZTSBHVVIGL-UHFFFAOYSA-N
XLogP1.23
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile (CID 167161820) is 1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile is CN(CN1CCC(C#N)CC1)SO.
What is the InChIKey of 1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile?
The InChIKey is JKABZTSBHVVIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-10(13-12)7-11-4-2-8(6-9)3-5-11/h8,12H,2-5,7H2,1H3.
What are the key properties of 1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile?
1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile has a molecular weight of 201.29 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[hydroxysulfanyl(methyl)amino]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 167161820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).