methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate

C18H26N2O2S — CID 2538196

IUPACmethyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate
SMILESCOC(=O)c1ccc(C(=S)NCC2(N(C)C)CCCCC2)cc1
InChIInChI=1S/C18H26N2O2S/c1-20(2)18(11-5-4-6-12-18)13-19-16(23)14-7-9-15(10-8-14)17(21)22-3/h7-10H,4-6,11-13H2,1-3H3,(H,19,23)
InChIKeyXSZJITMMTROREU-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.00
Rot. Bonds5

About methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate

methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate (PubChem CID 2538196) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate
PubChem CID2538196
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Namemethyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate
SMILESCOC(=O)c1ccc(C(=S)NCC2(N(C)C)CCCCC2)cc1
InChIInChI=1S/C18H26N2O2S/c1-20(2)18(11-5-4-6-12-18)13-19-16(23)14-7-9-15(10-8-14)17(21)22-3/h7-10H,4-6,11-13H2,1-3H3,(H,19,23)
InChIKeyXSZJITMMTROREU-UHFFFAOYSA-N
XLogP3.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate?
The IUPAC name of methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate (CID 2538196) is methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate?
The canonical SMILES for methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate is COC(=O)c1ccc(C(=S)NCC2(N(C)C)CCCCC2)cc1.
What is the InChIKey of methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate?
The InChIKey is XSZJITMMTROREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-20(2)18(11-5-4-6-12-18)13-19-16(23)14-7-9-15(10-8-14)17(21)22-3/h7-10H,4-6,11-13H2,1-3H3,(H,19,23).
What are the key properties of methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate?
methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate has a molecular weight of 334.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate is sourced from PubChem (CID 2538196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).