[2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C19H30N4O4S — CID 18998668

IUPAC[2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCNC(=S)C1(n2cnc(C)c2)CCCCC1OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N4O4S/c1-13-11-23(12-22-13)19(16(28)20-5)9-7-6-8-14(19)26-15(24)10-21-17(25)27-18(2,3)4/h11-12,14H,6-10H2,1-5H3,(H,20,28)(H,21,25)
InChIKeyBQTUPDBCZXJATG-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.44
Rot. Bonds5

About [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 18998668) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID18998668
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Name[2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCNC(=S)C1(n2cnc(C)c2)CCCCC1OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N4O4S/c1-13-11-23(12-22-13)19(16(28)20-5)9-7-6-8-14(19)26-15(24)10-21-17(25)27-18(2,3)4/h11-12,14H,6-10H2,1-5H3,(H,20,28)(H,21,25)
InChIKeyBQTUPDBCZXJATG-UHFFFAOYSA-N
XLogP2.44
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-aminoacetate
CID 19972884
[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-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 18998668) is [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CNC(=S)C1(n2cnc(C)c2)CCCCC1OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is BQTUPDBCZXJATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-13-11-23(12-22-13)19(16(28)20-5)9-7-6-8-14(19)26-15(24)10-21-17(25)27-18(2,3)4/h11-12,14H,6-10H2,1-5H3,(H,20,28)(H,21,25).
What are the key properties of [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 410.54 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 18998668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).