N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride

C22H24ClN3O2S — CID 87495629

IUPACN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride
SMILESCl.S=C(N[C@@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O2S.ClH/c28-22(15-8-9-19-20(13-15)27-11-10-26-19)23-16-5-3-4-14(12-16)21-24-17-6-1-2-7-18(17)25-21;/h1-2,6-9,13-14,16H,3-5,10-12H2,(H,23,28)(H,24,25);1H/t14-,16+;/m0./s1
InChIKeyTVMLHCUUTBGQIY-KUARMEPBSA-N
MW429.97 g/mol
LogP4.75
Rot. Bonds3

About N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride

N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride (PubChem CID 87495629) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride
PubChem CID87495629
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC NameN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride
SMILESCl.S=C(N[C@@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O2S.ClH/c28-22(15-8-9-19-20(13-15)27-11-10-26-19)23-16-5-3-4-14(12-16)21-24-17-6-1-2-7-18(17)25-21;/h1-2,6-9,13-14,16H,3-5,10-12H2,(H,23,28)(H,24,25);1H/t14-,16+;/m0./s1
InChIKeyTVMLHCUUTBGQIY-KUARMEPBSA-N
XLogP4.75
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.75
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

2-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazole
CID 393989
N-(3,4-dimethoxybenzyl)-1-ethyl-1H-benzimidazol-2-amine
CID 937788
(E)-2-(1H-benzo[d]imidazol-2-yl)-3-(4-((2-fluorobenzyl)oxy)-3-methoxyphenyl)acrylonitrile
CID 5711811
2-[(2E)-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinylidene]-2,3-dihydro-1H-benzimidazole
CID 9663155
3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 16195313
(2E)-2-(1H-benzimidazol-2-yl)-3-{4-[(4-fluorobenzyl)oxy]-3-methoxyphenyl}prop-2-enenitrile
CID 5292916
N-({[5-(1H-benzimidazol-2-yl)-2-methylphenyl]amino}carbonothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1254374
N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2880709
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 22779253
N-((1R,3S)-3-(1H-benzo[d]imidazol-2-yl)cyclohexyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide
CID 59174944
2-(3,4-dimethoxyphenyl)-1H-benzimidazole
CID 345698
2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-5,6-dimethyl-1H-benzimidazole
CID 647134

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride?
The IUPAC name of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride (CID 87495629) is N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride.
What is the SMILES notation for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride?
The canonical SMILES for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride is Cl.S=C(N[C@@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride?
The InChIKey is TVMLHCUUTBGQIY-KUARMEPBSA-N. The full InChI is InChI=1S/C22H23N3O2S.ClH/c28-22(15-8-9-19-20(13-15)27-11-10-26-19)23-16-5-3-4-14(12-16)21-24-17-6-1-2-7-18(17)25-21;/h1-2,6-9,13-14,16H,3-5,10-12H2,(H,23,28)(H,24,25);1H/t14-,16+;/m0./s1.
What are the key properties of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride?
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride has a molecular weight of 429.97 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride is sourced from PubChem (CID 87495629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).