(2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide

C21H22Cl2N2OS — CID 18649766

IUPAC(2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2ccc(Cl)c(Cl)c2)CCCC/C1=N\OCc1ccccc1
InChIInChI=1S/C21H22Cl2N2OS/c1-24-20(27)21(16-10-11-17(22)18(23)13-16)12-6-5-9-19(21)25-26-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3,(H,24,27)/b25-19+
InChIKeyPEJJHOHWOICDII-NCELDCMTSA-N
MW421.39 g/mol
LogP5.92
Rot. Bonds5

About (2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide

(2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide (PubChem CID 18649766) has the molecular formula C21H22Cl2N2OS and a molecular weight of 421.39 g/mol. Its IUPAC name is (2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide.

Molecular Properties

Compound Name(2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide
PubChem CID18649766
Molecular FormulaC21H22Cl2N2OS
Molecular Weight421.39 g/mol
Exact Mass420.08
IUPAC Name(2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2ccc(Cl)c(Cl)c2)CCCC/C1=N\OCc1ccccc1
InChIInChI=1S/C21H22Cl2N2OS/c1-24-20(27)21(16-10-11-17(22)18(23)13-16)12-6-5-9-19(21)25-26-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3,(H,24,27)/b25-19+
InChIKeyPEJJHOHWOICDII-NCELDCMTSA-N
XLogP5.92
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide?
The IUPAC name of (2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide (CID 18649766) is (2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide.
What is the SMILES notation for (2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide?
The canonical SMILES for (2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide is CNC(=S)C1(c2ccc(Cl)c(Cl)c2)CCCC/C1=N\OCc1ccccc1.
What is the InChIKey of (2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide?
The InChIKey is PEJJHOHWOICDII-NCELDCMTSA-N. The full InChI is InChI=1S/C21H22Cl2N2OS/c1-24-20(27)21(16-10-11-17(22)18(23)13-16)12-6-5-9-19(21)25-26-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3,(H,24,27)/b25-19+.
What are the key properties of (2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide?
(2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide has a molecular weight of 421.39 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide is sourced from PubChem (CID 18649766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).