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

C14H22N4O2S — CID 57189138

IUPAC[2-carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate
SMILESCc1cn(C2(C(N)=S)CCCCC2COC(=O)CN)cn1
InChIInChI=1S/C14H22N4O2S/c1-10-7-18(9-17-10)14(13(16)21)5-3-2-4-11(14)8-20-12(19)6-15/h7,9,11H,2-6,8,15H2,1H3,(H2,16,21)
InChIKeyHGCWZIJEJNFQIY-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.87
Rot. Bonds5

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

[2-carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate (PubChem CID 57189138) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is [2-carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[2-carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate
PubChem CID57189138
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name[2-carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate
SMILESCc1cn(C2(C(N)=S)CCCCC2COC(=O)CN)cn1
InChIInChI=1S/C14H22N4O2S/c1-10-7-18(9-17-10)14(13(16)21)5-3-2-4-11(14)8-20-12(19)6-15/h7,9,11H,2-6,8,15H2,1H3,(H2,16,21)
InChIKeyHGCWZIJEJNFQIY-UHFFFAOYSA-N
XLogP0.87
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [2-carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate?
The IUPAC name of [2-carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate (CID 57189138) is [2-carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate.
What is the SMILES notation for [2-carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate?
The canonical SMILES for [2-carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate is Cc1cn(C2(C(N)=S)CCCCC2COC(=O)CN)cn1.
What is the InChIKey of [2-carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate?
The InChIKey is HGCWZIJEJNFQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-10-7-18(9-17-10)14(13(16)21)5-3-2-4-11(14)8-20-12(19)6-15/h7,9,11H,2-6,8,15H2,1H3,(H2,16,21).
What are the key properties of [2-carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate?
[2-carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate has a molecular weight of 310.42 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamothioyl-2-(4-methylimidazol-1-yl)cyclohexyl]methyl 2-aminoacetate is sourced from PubChem (CID 57189138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).