1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C13H25N3S — CID 2918325

IUPAC1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESC=CCNC(=S)NC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C13H25N3S/c1-6-7-14-11(17)15-10-8-12(2,3)16-13(4,5)9-10/h6,10,16H,1,7-9H2,2-5H3,(H2,14,15,17)
InChIKeyBPFYFWLGBXUUIZ-UHFFFAOYSA-N
MW255.43 g/mol
LogP1.95
Rot. Bonds3

About 1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 2918325) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID2918325
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESC=CCNC(=S)NC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C13H25N3S/c1-6-7-14-11(17)15-10-8-12(2,3)16-13(4,5)9-10/h6,10,16H,1,7-9H2,2-5H3,(H2,14,15,17)
InChIKeyBPFYFWLGBXUUIZ-UHFFFAOYSA-N
XLogP1.95
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 2918325) is 1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is C=CCNC(=S)NC1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is BPFYFWLGBXUUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-6-7-14-11(17)15-10-8-12(2,3)16-13(4,5)9-10/h6,10,16H,1,7-9H2,2-5H3,(H2,14,15,17).
What are the key properties of 1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 255.43 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 2918325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).