1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea

C14H29N3S — CID 22371532

IUPAC1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea
SMILESCCCCNC(=S)NN1C(C)(C)CCCC1(C)C
InChIInChI=1S/C14H29N3S/c1-6-7-11-15-12(18)16-17-13(2,3)9-8-10-14(17,4)5/h6-11H2,1-5H3,(H2,15,16,18)
InChIKeyKIUHAHUPPMWORA-UHFFFAOYSA-N
MW271.47 g/mol
LogP3.21
Rot. Bonds4

About 1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea

1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea (PubChem CID 22371532) has the molecular formula C14H29N3S and a molecular weight of 271.47 g/mol. Its IUPAC name is 1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea
PubChem CID22371532
Molecular FormulaC14H29N3S
Molecular Weight271.47 g/mol
Exact Mass271.21
IUPAC Name1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea
SMILESCCCCNC(=S)NN1C(C)(C)CCCC1(C)C
InChIInChI=1S/C14H29N3S/c1-6-7-11-15-12(18)16-17-13(2,3)9-8-10-14(17,4)5/h6-11H2,1-5H3,(H2,15,16,18)
InChIKeyKIUHAHUPPMWORA-UHFFFAOYSA-N
XLogP3.21
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea?
The IUPAC name of 1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea (CID 22371532) is 1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea?
The canonical SMILES for 1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea is CCCCNC(=S)NN1C(C)(C)CCCC1(C)C.
What is the InChIKey of 1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea?
The InChIKey is KIUHAHUPPMWORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3S/c1-6-7-11-15-12(18)16-17-13(2,3)9-8-10-14(17,4)5/h6-11H2,1-5H3,(H2,15,16,18).
What are the key properties of 1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea?
1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea has a molecular weight of 271.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)thiourea is sourced from PubChem (CID 22371532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).