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

C12H19N3OS — CID 56989699

IUPAC2-hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide
SMILESCc1cn(CC2(C(N)=S)CCCCC2O)cn1
InChIInChI=1S/C12H19N3OS/c1-9-6-15(8-14-9)7-12(11(13)17)5-3-2-4-10(12)16/h6,8,10,16H,2-5,7H2,1H3,(H2,13,17)
InChIKeyCWIBMTUHRAMKIH-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.40
Rot. Bonds3

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

2-hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide (PubChem CID 56989699) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name2-hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide
PubChem CID56989699
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide
SMILESCc1cn(CC2(C(N)=S)CCCCC2O)cn1
InChIInChI=1S/C12H19N3OS/c1-9-6-15(8-14-9)7-12(11(13)17)5-3-2-4-10(12)16/h6,8,10,16H,2-5,7H2,1H3,(H2,13,17)
InChIKeyCWIBMTUHRAMKIH-UHFFFAOYSA-N
XLogP1.40
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
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 2-hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide?
The IUPAC name of 2-hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide (CID 56989699) is 2-hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide.
What is the SMILES notation for 2-hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide?
The canonical SMILES for 2-hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide is Cc1cn(CC2(C(N)=S)CCCCC2O)cn1.
What is the InChIKey of 2-hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide?
The InChIKey is CWIBMTUHRAMKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-6-15(8-14-9)7-12(11(13)17)5-3-2-4-10(12)16/h6,8,10,16H,2-5,7H2,1H3,(H2,13,17).
What are the key properties of 2-hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide?
2-hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide has a molecular weight of 253.37 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(4-methylimidazol-1-yl)methyl]cyclohexane-1-carbothioamide is sourced from PubChem (CID 56989699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).