2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide

C12H19N3OS — CID 19972905

IUPAC2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide
SMILESCNC(=S)C1(n2cnc(C)c2)CCCCC1O
InChIInChI=1S/C12H19N3OS/c1-9-7-15(8-14-9)12(11(17)13-2)6-4-3-5-10(12)16/h7-8,10,16H,3-6H2,1-2H3,(H,13,17)
InChIKeyDTNREEQPFRSVFT-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.37
Rot. Bonds2

About 2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide

2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide (PubChem CID 19972905) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide
PubChem CID19972905
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide
SMILESCNC(=S)C1(n2cnc(C)c2)CCCCC1O
InChIInChI=1S/C12H19N3OS/c1-9-7-15(8-14-9)12(11(17)13-2)6-4-3-5-10(12)16/h7-8,10,16H,3-6H2,1-2H3,(H,13,17)
InChIKeyDTNREEQPFRSVFT-UHFFFAOYSA-N
XLogP1.37
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1-Hydroxy-ethyl)-heptyl]-1H-imidazole-4-carbothioic acid amide
CID 14888768
[2-(Methylcarbamothioyl)-2-(4-methylimidazol-1-yl)cyclohexyl] 2-aminoacetate
CID 19972884
2-Hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide
CID 56989699
1-(4-aminoimidazol-1-yl)-2-hydroxy-N-methylcyclohexane-1-carbothioamide
CID 141800379
[1-[[2-(Dimethylamino)-3-methylimidazol-4-yl]methylamino]cyclohexyl]methanol
CID 64011979
2-[[[2-(Dimethylamino)-3-methylimidazol-4-yl]methylamino]methyl]cyclohexan-1-ol
CID 64929661
2-[[(3-Methylimidazol-4-yl)methylamino]methyl]cyclohexan-1-ol
CID 64983081
[1-[(3-Methylimidazol-4-yl)methylamino]cyclohexyl]methanol
CID 66118766
[4-Methyl-1-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]methanol
CID 66118767
[3-Methyl-1-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]methanol
CID 66118768
2-[[(3-Propylimidazol-4-yl)methylamino]methyl]cyclohexan-1-ol
CID 66129994
[1-[(3-Propylimidazol-4-yl)methylamino]cyclohexyl]methanol
CID 66131580

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide?
The IUPAC name of 2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide (CID 19972905) is 2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide.
What is the SMILES notation for 2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide?
The canonical SMILES for 2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide is CNC(=S)C1(n2cnc(C)c2)CCCCC1O.
What is the InChIKey of 2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide?
The InChIKey is DTNREEQPFRSVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-7-15(8-14-9)12(11(17)13-2)6-4-3-5-10(12)16/h7-8,10,16H,3-6H2,1-2H3,(H,13,17).
What are the key properties of 2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide?
2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide has a molecular weight of 253.37 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-methyl-1-(4-methylimidazol-1-yl)cyclohexane-1-carbothioamide is sourced from PubChem (CID 19972905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).