N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide

C20H27N3OS — CID 6539214

IUPACN-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide
SMILESCOc1ccc(C2(C(=S)NCCCn3ccnc3)CCCCC2)cc1
InChIInChI=1S/C20H27N3OS/c1-24-18-8-6-17(7-9-18)20(10-3-2-4-11-20)19(25)22-12-5-14-23-15-13-21-16-23/h6-9,13,15-16H,2-5,10-12,14H2,1H3,(H,22,25)
InChIKeyAAMLNDSVOCHPQU-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.10
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide

N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide (PubChem CID 6539214) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide
PubChem CID6539214
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC NameN-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide
SMILESCOc1ccc(C2(C(=S)NCCCn3ccnc3)CCCCC2)cc1
InChIInChI=1S/C20H27N3OS/c1-24-18-8-6-17(7-9-18)20(10-3-2-4-11-20)19(25)22-12-5-14-23-15-13-21-16-23/h6-9,13,15-16H,2-5,10-12,14H2,1H3,(H,22,25)
InChIKeyAAMLNDSVOCHPQU-UHFFFAOYSA-N
XLogP4.10
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide (CID 6539214) is N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide is COc1ccc(C2(C(=S)NCCCn3ccnc3)CCCCC2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide?
The InChIKey is AAMLNDSVOCHPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-24-18-8-6-17(7-9-18)20(10-3-2-4-11-20)19(25)22-12-5-14-23-15-13-21-16-23/h6-9,13,15-16H,2-5,10-12,14H2,1H3,(H,22,25).
What are the key properties of N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide?
N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide has a molecular weight of 357.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide is sourced from PubChem (CID 6539214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).