[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol

C9H20N2S — CID 115228180

IUPAC[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol
SMILESCN1CCC(CN(C)CS)CC1
InChIInChI=1S/C9H20N2S/c1-10-5-3-9(4-6-10)7-11(2)8-12/h9,12H,3-8H2,1-2H3
InChIKeyPIPNCPJUVKSKIB-UHFFFAOYSA-N
MW188.34 g/mol
LogP1.15
Rot. Bonds3

About [methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol

[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol (PubChem CID 115228180) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is [methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol.

Molecular Properties

Compound Name[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol
PubChem CID115228180
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol
SMILESCN1CCC(CN(C)CS)CC1
InChIInChI=1S/C9H20N2S/c1-10-5-3-9(4-6-10)7-11(2)8-12/h9,12H,3-8H2,1-2H3
InChIKeyPIPNCPJUVKSKIB-UHFFFAOYSA-N
XLogP1.15
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-methyl-1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 169319670
N-methyl-1-(4-methylcyclohexyl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 176641061
N,1-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine
CID 59369351
N-methyl-N-[(3-methylcyclobutyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 176641060
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]cyclopropanamine
CID 138723132
2-methyl-1-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propan-2-ol
CID 63236517
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]butan-2-one
CID 63236414
1-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethyl]cyclopentan-1-amine
CID 64681854
N-methyl-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]cyclohexan-1-amine
CID 63234425
3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]cyclohexan-1-amine
CID 63234589
N-methyl-1-(1-methylpiperidin-4-yl)-N-(piperazin-1-ylmethyl)methanamine
CID 115230110
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]azetidin-3-amine
CID 63236886

Frequently Asked Questions

What is the IUPAC name of [methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol?
The IUPAC name of [methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol (CID 115228180) is [methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol.
What is the SMILES notation for [methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol?
The canonical SMILES for [methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol is CN1CCC(CN(C)CS)CC1.
What is the InChIKey of [methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol?
The InChIKey is PIPNCPJUVKSKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-10-5-3-9(4-6-10)7-11(2)8-12/h9,12H,3-8H2,1-2H3.
What are the key properties of [methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol?
[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol has a molecular weight of 188.34 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol is sourced from PubChem (CID 115228180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).