1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione

C24H45N3S3 — CID 162149007

IUPAC1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione
SMILESCC(C)(C)N1CCC1=S.CC(C)(C)N1CCCC1=S.CC(C)(C)N1CCCCC1=S
InChIInChI=1S/C9H17NS.C8H15NS.C7H13NS/c1-9(2,3)10-7-5-4-6-8(10)11;1-8(2,3)9-6-4-5-7(9)10;1-7(2,3)8-5-4-6(8)9/h4-7H2,1-3H3;4-6H2,1-3H3;4-5H2,1-3H3
InChIKeyZKYDZWMUHBBSFO-UHFFFAOYSA-N
MW471.85 g/mol
LogP6.62
Rot. Bonds

About 1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione

1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione (PubChem CID 162149007) has the molecular formula C24H45N3S3 and a molecular weight of 471.85 g/mol. Its IUPAC name is 1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione.

Molecular Properties

Compound Name1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione
PubChem CID162149007
Molecular FormulaC24H45N3S3
Molecular Weight471.85 g/mol
Exact Mass471.28
IUPAC Name1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione
SMILESCC(C)(C)N1CCC1=S.CC(C)(C)N1CCCC1=S.CC(C)(C)N1CCCCC1=S
InChIInChI=1S/C9H17NS.C8H15NS.C7H13NS/c1-9(2,3)10-7-5-4-6-8(10)11;1-8(2,3)9-6-4-5-7(9)10;1-7(2,3)8-5-4-6(8)9/h4-7H2,1-3H3;4-6H2,1-3H3;4-5H2,1-3H3
InChIKeyZKYDZWMUHBBSFO-UHFFFAOYSA-N
XLogP6.62
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.85
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione?
The IUPAC name of 1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione (CID 162149007) is 1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione.
What is the SMILES notation for 1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione?
The canonical SMILES for 1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione is CC(C)(C)N1CCC1=S.CC(C)(C)N1CCCC1=S.CC(C)(C)N1CCCCC1=S.
What is the InChIKey of 1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione?
The InChIKey is ZKYDZWMUHBBSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS.C8H15NS.C7H13NS/c1-9(2,3)10-7-5-4-6-8(10)11;1-8(2,3)9-6-4-5-7(9)10;1-7(2,3)8-5-4-6(8)9/h4-7H2,1-3H3;4-6H2,1-3H3;4-5H2,1-3H3.
What are the key properties of 1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione?
1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione has a molecular weight of 471.85 g/mol, XLogP of 6.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione is sourced from PubChem (CID 162149007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).