2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol

C15H24N2S — CID 83960967

IUPAC2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol
SMILESCC1CCCN(Cc2ccc(NCCS)cc2)C1
InChIInChI=1S/C15H24N2S/c1-13-3-2-9-17(11-13)12-14-4-6-15(7-5-14)16-8-10-18/h4-7,13,16,18H,2-3,8-12H2,1H3
InChIKeyYXVIXHZXCICCEW-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.26
Rot. Bonds5

About 2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol

2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol (PubChem CID 83960967) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol.

Molecular Properties

Compound Name2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol
PubChem CID83960967
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol
SMILESCC1CCCN(Cc2ccc(NCCS)cc2)C1
InChIInChI=1S/C15H24N2S/c1-13-3-2-9-17(11-13)12-14-4-6-15(7-5-14)16-8-10-18/h4-7,13,16,18H,2-3,8-12H2,1H3
InChIKeyYXVIXHZXCICCEW-UHFFFAOYSA-N
XLogP3.26
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline
CID 83960996
N-(cyclopropylmethyl)-4-[(3-methylpiperidin-1-yl)methyl]aniline
CID 83960979
N'-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]hexane-1,6-diamine
CID 83960954
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine
CID 83960955
(3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine
CID 158164357
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
2-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]ethyl]propan-2-amine
CID 105346515
4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
CID 28720719
1-benzyl-3-methylpiperidine
CID 2794856
3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline
CID 83960991
3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 58659547

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol?
The IUPAC name of 2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol (CID 83960967) is 2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol.
What is the SMILES notation for 2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol?
The canonical SMILES for 2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol is CC1CCCN(Cc2ccc(NCCS)cc2)C1.
What is the InChIKey of 2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol?
The InChIKey is YXVIXHZXCICCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-13-3-2-9-17(11-13)12-14-4-6-15(7-5-14)16-8-10-18/h4-7,13,16,18H,2-3,8-12H2,1H3.
What are the key properties of 2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol?
2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol has a molecular weight of 264.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol is sourced from PubChem (CID 83960967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).