1-butyl-3-methylpiperidine-4-thiol

C10H21NS — CID 119028789

IUPAC1-butyl-3-methylpiperidine-4-thiol
SMILESCCCCN1CCC(S)C(C)C1
InChIInChI=1S/C10H21NS/c1-3-4-6-11-7-5-10(12)9(2)8-11/h9-10,12H,3-8H2,1-2H3
InChIKeyXYLTUROWFCXUCX-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.43
Rot. Bonds3

About 1-butyl-3-methylpiperidine-4-thiol

1-butyl-3-methylpiperidine-4-thiol (PubChem CID 119028789) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is 1-butyl-3-methylpiperidine-4-thiol.

Molecular Properties

Compound Name1-butyl-3-methylpiperidine-4-thiol
PubChem CID119028789
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name1-butyl-3-methylpiperidine-4-thiol
SMILESCCCCN1CCC(S)C(C)C1
InChIInChI=1S/C10H21NS/c1-3-4-6-11-7-5-10(12)9(2)8-11/h9-10,12H,3-8H2,1-2H3
InChIKeyXYLTUROWFCXUCX-UHFFFAOYSA-N
XLogP2.43
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-methyl-1-pentylpiperidine
CID 114682273
1-hexyl-3,4,5-trimethylazepane
CID 130243666
3-bromo-1-butylpyrrolidine
CID 80676410
3-chloro-4-methyl-1-pentylpiperidine
CID 102960020
1-butylpyrrolidin-3-amine;dihydrochloride
CID 146675552
[(3S)-1-butylpyrrolidin-3-yl]methanamine
CID 42257234
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
(3S)-1-butyl-3-(difluoromethyl)pyrrolidine
CID 175738561
1-butyl-3-methylpiperidine;ethane
CID 143349503
4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine
CID 114682409
1-(1-butylpyrrolidin-3-yl)-3,5-dimethylpiperidine
CID 91416096
3-bromo-1-butylpiperidine
CID 14569986

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylpiperidine-4-thiol?
The IUPAC name of 1-butyl-3-methylpiperidine-4-thiol (CID 119028789) is 1-butyl-3-methylpiperidine-4-thiol.
What is the SMILES notation for 1-butyl-3-methylpiperidine-4-thiol?
The canonical SMILES for 1-butyl-3-methylpiperidine-4-thiol is CCCCN1CCC(S)C(C)C1.
What is the InChIKey of 1-butyl-3-methylpiperidine-4-thiol?
The InChIKey is XYLTUROWFCXUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-3-4-6-11-7-5-10(12)9(2)8-11/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 1-butyl-3-methylpiperidine-4-thiol?
1-butyl-3-methylpiperidine-4-thiol has a molecular weight of 187.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylpiperidine-4-thiol is sourced from PubChem (CID 119028789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).