1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide

C20H38N4S — CID 161067745

IUPAC1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide
SMILESCC(C)(C)N1CCC(C#N)CC1.CC(C)(C)N1CCC(C(N)=S)CC1
InChIInChI=1S/C10H20N2S.C10H18N2/c1-10(2,3)12-6-4-8(5-7-12)9(11)13;1-10(2,3)12-6-4-9(8-11)5-7-12/h8H,4-7H2,1-3H3,(H2,11,13);9H,4-7H2,1-3H3
InChIKeyUEGCVCICVJFZCX-UHFFFAOYSA-N
MW366.62 g/mol
LogP3.80
Rot. Bonds1

About 1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide

1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide (PubChem CID 161067745) has the molecular formula C20H38N4S and a molecular weight of 366.62 g/mol. Its IUPAC name is 1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide
PubChem CID161067745
Molecular FormulaC20H38N4S
Molecular Weight366.62 g/mol
Exact Mass366.28
IUPAC Name1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide
SMILESCC(C)(C)N1CCC(C#N)CC1.CC(C)(C)N1CCC(C(N)=S)CC1
InChIInChI=1S/C10H20N2S.C10H18N2/c1-10(2,3)12-6-4-8(5-7-12)9(11)13;1-10(2,3)12-6-4-9(8-11)5-7-12/h8H,4-7H2,1-3H3,(H2,11,13);9H,4-7H2,1-3H3
InChIKeyUEGCVCICVJFZCX-UHFFFAOYSA-N
XLogP3.80
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butylpyrrolidine-3-carbothioamide
CID 172787377
1-(1-tert-butylpiperidin-4-yl)ethenamine
CID 142896318
(3S)-1-tert-butylpyrrolidine-3-carboxamide
CID 59439118
1-(2,2-dimethylpropanoyl)piperidine-4-carbonitrile
CID 39239237
1-[2-(1-propan-2-ylpiperidin-4-yl)oxypropan-2-yl]piperidine-4-carbonitrile
CID 130288050
1-methylpiperidine-4-carbonitrile
CID 11789206
tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane
CID 158536482
1-propylpiperidine-4-carbothioamide
CID 39237916
N-(3-amino-2,2-dimethylpropyl)-1-tert-butylpiperidine-4-carboxamide
CID 146256251
(2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile
CID 171748472
1-but-3-en-2-ylpiperidine-4-carbonitrile
CID 62075341
1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile
CID 62897348

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide?
The IUPAC name of 1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide (CID 161067745) is 1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide?
The canonical SMILES for 1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide is CC(C)(C)N1CCC(C#N)CC1.CC(C)(C)N1CCC(C(N)=S)CC1.
What is the InChIKey of 1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide?
The InChIKey is UEGCVCICVJFZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S.C10H18N2/c1-10(2,3)12-6-4-8(5-7-12)9(11)13;1-10(2,3)12-6-4-9(8-11)5-7-12/h8H,4-7H2,1-3H3,(H2,11,13);9H,4-7H2,1-3H3.
What are the key properties of 1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide?
1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide has a molecular weight of 366.62 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide is sourced from PubChem (CID 161067745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).