4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide

C14H28N2OS — CID 113236851

IUPAC4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H28N2OS/c1-14(2,3)12-6-9-16(10-7-12)13(18)15-8-5-11-17-4/h12H,5-11H2,1-4H3,(H,15,18)
InChIKeyKROYAGFAVAYIHN-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.66
Rot. Bonds4

About 4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide

4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide (PubChem CID 113236851) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
PubChem CID113236851
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H28N2OS/c1-14(2,3)12-6-9-16(10-7-12)13(18)15-8-5-11-17-4/h12H,5-11H2,1-4H3,(H,15,18)
InChIKeyKROYAGFAVAYIHN-UHFFFAOYSA-N
XLogP2.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-tert-butylpiperidine-1-carbothioamide
CID 115629754
4-ethyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 115587885
N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide
CID 115598192
4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 115587768
N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide
CID 115690715
4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 113236850
N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide
CID 115648781
(2R,6R)-N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 51389640
N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 4767625
4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 113224046
N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide
CID 115611482
1-(4-tert-butylpiperidin-1-yl)-2-(2-methoxyethylamino)ethanone
CID 79280949

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide?
The IUPAC name of 4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide (CID 113236851) is 4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide is COCCCNC(=S)N1CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide?
The InChIKey is KROYAGFAVAYIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-14(2,3)12-6-9-16(10-7-12)13(18)15-8-5-11-17-4/h12H,5-11H2,1-4H3,(H,15,18).
What are the key properties of 4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide?
4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide has a molecular weight of 272.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide is sourced from PubChem (CID 113236851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).