1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C17H31N3S — CID 16553969

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)NC2CC3CCC2C3)CC(C)(C)N1
InChIInChI=1S/C17H31N3S/c1-16(2)9-13(10-17(3,4)20-16)18-15(21)19-14-8-11-5-6-12(14)7-11/h11-14,20H,5-10H2,1-4H3,(H2,18,19,21)
InChIKeyLMFZXVRFXAOBQA-UHFFFAOYSA-N
MW309.52 g/mol
LogP2.95
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 16553969) has the molecular formula C17H31N3S and a molecular weight of 309.52 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID16553969
Molecular FormulaC17H31N3S
Molecular Weight309.52 g/mol
Exact Mass309.22
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)NC2CC3CCC2C3)CC(C)(C)N1
InChIInChI=1S/C17H31N3S/c1-16(2)9-13(10-17(3,4)20-16)18-15(21)19-14-8-11-5-6-12(14)7-11/h11-14,20H,5-10H2,1-4H3,(H2,18,19,21)
InChIKeyLMFZXVRFXAOBQA-UHFFFAOYSA-N
XLogP2.95
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 16553969) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is CC1(C)CC(NC(=S)NC2CC3CCC2C3)CC(C)(C)N1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is LMFZXVRFXAOBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3S/c1-16(2)9-13(10-17(3,4)20-16)18-15(21)19-14-8-11-5-6-12(14)7-11/h11-14,20H,5-10H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 309.52 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 16553969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).