methylamino-(1-methylpiperidin-4-yl)methanethiol

C8H18N2S — CID 116954601

IUPACmethylamino-(1-methylpiperidin-4-yl)methanethiol
SMILESCNC(S)C1CCN(C)CC1
InChIInChI=1S/C8H18N2S/c1-9-8(11)7-3-5-10(2)6-4-7/h7-9,11H,3-6H2,1-2H3
InChIKeyYFCGEXUZKLDASY-UHFFFAOYSA-N
MW174.31 g/mol
LogP0.80
Rot. Bonds2

About methylamino-(1-methylpiperidin-4-yl)methanethiol

methylamino-(1-methylpiperidin-4-yl)methanethiol (PubChem CID 116954601) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is methylamino-(1-methylpiperidin-4-yl)methanethiol.

Molecular Properties

Compound Namemethylamino-(1-methylpiperidin-4-yl)methanethiol
PubChem CID116954601
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Namemethylamino-(1-methylpiperidin-4-yl)methanethiol
SMILESCNC(S)C1CCN(C)CC1
InChIInChI=1S/C8H18N2S/c1-9-8(11)7-3-5-10(2)6-4-7/h7-9,11H,3-6H2,1-2H3
InChIKeyYFCGEXUZKLDASY-UHFFFAOYSA-N
XLogP0.80
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methylamino-(1-methylpiperidin-4-yl)methanethiol 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 methylamino-(1-methylpiperidin-4-yl)methanethiol?
The IUPAC name of methylamino-(1-methylpiperidin-4-yl)methanethiol (CID 116954601) is methylamino-(1-methylpiperidin-4-yl)methanethiol.
What is the SMILES notation for methylamino-(1-methylpiperidin-4-yl)methanethiol?
The canonical SMILES for methylamino-(1-methylpiperidin-4-yl)methanethiol is CNC(S)C1CCN(C)CC1.
What is the InChIKey of methylamino-(1-methylpiperidin-4-yl)methanethiol?
The InChIKey is YFCGEXUZKLDASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-9-8(11)7-3-5-10(2)6-4-7/h7-9,11H,3-6H2,1-2H3.
What are the key properties of methylamino-(1-methylpiperidin-4-yl)methanethiol?
methylamino-(1-methylpiperidin-4-yl)methanethiol has a molecular weight of 174.31 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylamino-(1-methylpiperidin-4-yl)methanethiol is sourced from PubChem (CID 116954601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).