2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride

C20H26Cl3N3OS — CID 54611471

IUPAC2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1cc(Cl)c(Cl)cc1N=C=S)[C@H]1CCCC[C@@H]1N1CCCC1.Cl
InChIInChI=1S/C20H25Cl2N3OS.ClH/c1-24(18-6-2-3-7-19(18)25-8-4-5-9-25)20(26)11-14-10-15(21)16(22)12-17(14)23-13-27;/h10,12,18-19H,2-9,11H2,1H3;1H/t18-,19-;/m0./s1
InChIKeyAVMOGIGMTJJPBN-HLRBRJAUSA-N
MW462.87 g/mol
LogP5.56
Rot. Bonds5

About 2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride

2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride (PubChem CID 54611471) has the molecular formula C20H26Cl3N3OS and a molecular weight of 462.87 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
PubChem CID54611471
Molecular FormulaC20H26Cl3N3OS
Molecular Weight462.87 g/mol
Exact Mass461.09
IUPAC Name2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1cc(Cl)c(Cl)cc1N=C=S)[C@H]1CCCC[C@@H]1N1CCCC1.Cl
InChIInChI=1S/C20H25Cl2N3OS.ClH/c1-24(18-6-2-3-7-19(18)25-8-4-5-9-25)20(26)11-14-10-15(21)16(22)12-17(14)23-13-27;/h10,12,18-19H,2-9,11H2,1H3;1H/t18-,19-;/m0./s1
InChIKeyAVMOGIGMTJJPBN-HLRBRJAUSA-N
XLogP5.56
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.87
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The IUPAC name of 2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride (CID 54611471) is 2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The canonical SMILES for 2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride is CN(C(=O)Cc1cc(Cl)c(Cl)cc1N=C=S)[C@H]1CCCC[C@@H]1N1CCCC1.Cl.
What is the InChIKey of 2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The InChIKey is AVMOGIGMTJJPBN-HLRBRJAUSA-N. The full InChI is InChI=1S/C20H25Cl2N3OS.ClH/c1-24(18-6-2-3-7-19(18)25-8-4-5-9-25)20(26)11-14-10-15(21)16(22)12-17(14)23-13-27;/h10,12,18-19H,2-9,11H2,1H3;1H/t18-,19-;/m0./s1.
What are the key properties of 2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride has a molecular weight of 462.87 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride is sourced from PubChem (CID 54611471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).