[methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol

C13H28N2S — CID 170057835

IUPAC[methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol
SMILESCC(C)N1CCC(CCCN(C)CS)CC1
InChIInChI=1S/C13H28N2S/c1-12(2)15-9-6-13(7-10-15)5-4-8-14(3)11-16/h12-13,16H,4-11H2,1-3H3
InChIKeyDWXRKQXVUOOBKR-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.71
Rot. Bonds6

About [methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol

[methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol (PubChem CID 170057835) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is [methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol.

Molecular Properties

Compound Name[methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol
PubChem CID170057835
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name[methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol
SMILESCC(C)N1CCC(CCCN(C)CS)CC1
InChIInChI=1S/C13H28N2S/c1-12(2)15-9-6-13(7-10-15)5-4-8-14(3)11-16/h12-13,16H,4-11H2,1-3H3
InChIKeyDWXRKQXVUOOBKR-UHFFFAOYSA-N
XLogP2.71
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.71
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'}

Analyze [methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol with MolForge

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

Launch Full Analysis

Related Compounds

N,2-dimethyl-N-[3-(1-propan-2-ylpiperidin-4-yl)propyl]butan-1-amine
CID 170039726
N-methyl-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)propan-1-amine
CID 170195980
N-ethyl-N-methyl-2-(1-propan-2-ylpiperidin-4-yl)ethanamine
CID 176717350
N-ethyl-2-methyl-N-[3-(1-propan-2-ylpiperidin-4-yl)propyl]propan-1-amine
CID 167231530
4-octyl-1-propan-2-ylpiperidine
CID 167231286
1-methyl-4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperazine
CID 155184379
ethane;1-methyl-4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperazine
CID 155702616
3-(1-propan-2-ylazepan-4-yl)propan-1-ol
CID 146561520
N-propan-2-yl-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butan-2-amine
CID 178057630
N-iodo-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)methanamine
CID 178102077
3-(1-propan-2-ylpiperidin-4-yl)propanal
CID 83906803
3-pentyl-1-propan-2-ylpyrrolidine
CID 145194112

Frequently Asked Questions

What is the IUPAC name of [methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol?
The IUPAC name of [methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol (CID 170057835) is [methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol.
What is the SMILES notation for [methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol?
The canonical SMILES for [methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol is CC(C)N1CCC(CCCN(C)CS)CC1.
What is the InChIKey of [methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol?
The InChIKey is DWXRKQXVUOOBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-12(2)15-9-6-13(7-10-15)5-4-8-14(3)11-16/h12-13,16H,4-11H2,1-3H3.
What are the key properties of [methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol?
[methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol has a molecular weight of 244.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol is sourced from PubChem (CID 170057835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).