[2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate

C14H22N4O2S — CID 19972884

IUPAC[2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate
SMILESCNC(=S)C1(n2cnc(C)c2)CCCCC1OC(=O)CN
InChIInChI=1S/C14H22N4O2S/c1-10-8-18(9-17-10)14(13(21)16-2)6-4-3-5-11(14)20-12(19)7-15/h8-9,11H,3-7,15H2,1-2H3,(H,16,21)
InChIKeyCNLZGSZICFLOJQ-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.88
Rot. Bonds4

About [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate

[2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate (PubChem CID 19972884) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate.

Molecular Properties

Compound Name[2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate
PubChem CID19972884
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name[2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate
SMILESCNC(=S)C1(n2cnc(C)c2)CCCCC1OC(=O)CN
InChIInChI=1S/C14H22N4O2S/c1-10-8-18(9-17-10)14(13(21)16-2)6-4-3-5-11(14)20-12(19)7-15/h8-9,11H,3-7,15H2,1-2H3,(H,16,21)
InChIKeyCNLZGSZICFLOJQ-UHFFFAOYSA-N
XLogP0.88
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(Methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 18998668
2-Hydroxy-1-(4-methylimidazol-1-yl)-N-methylcyclohexanecarbothioamide
CID 19972905
[Methyl-[1-(4-methylimidazol-1-yl)cyclohexanecarbothioyl]amino] 2-aminoacetate
CID 53814189
[2-Carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate
CID 57189138

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate?
The IUPAC name of [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate (CID 19972884) is [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate.
What is the SMILES notation for [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate?
The canonical SMILES for [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate is CNC(=S)C1(n2cnc(C)c2)CCCCC1OC(=O)CN.
What is the InChIKey of [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate?
The InChIKey is CNLZGSZICFLOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-10-8-18(9-17-10)14(13(21)16-2)6-4-3-5-11(14)20-12(19)7-15/h8-9,11H,3-7,15H2,1-2H3,(H,16,21).
What are the key properties of [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate?
[2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate has a molecular weight of 310.42 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate is sourced from PubChem (CID 19972884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).