1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea

C12H21N3OS — CID 15593384

IUPAC1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea
SMILESCC1(C)CN(NC(=S)NC2CCCCC2)C1=O
InChIInChI=1S/C12H21N3OS/c1-12(2)8-15(10(12)16)14-11(17)13-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H2,13,14,17)
InChIKeyPBENARBDQBSZAE-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.57
Rot. Bonds2

About 1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea

1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea (PubChem CID 15593384) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea
PubChem CID15593384
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea
SMILESCC1(C)CN(NC(=S)NC2CCCCC2)C1=O
InChIInChI=1S/C12H21N3OS/c1-12(2)8-15(10(12)16)14-11(17)13-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H2,13,14,17)
InChIKeyPBENARBDQBSZAE-UHFFFAOYSA-N
XLogP1.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
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-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea (CID 15593384) is 1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea is CC1(C)CN(NC(=S)NC2CCCCC2)C1=O.
What is the InChIKey of 1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea?
The InChIKey is PBENARBDQBSZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-12(2)8-15(10(12)16)14-11(17)13-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H2,13,14,17).
What are the key properties of 1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea?
1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea has a molecular weight of 255.39 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea is sourced from PubChem (CID 15593384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).