N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide

C15H20Cl2N2S — CID 104691156

IUPACN-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide
SMILESCCC1CCCCCN1C(=S)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C15H20Cl2N2S/c1-2-11-7-4-3-5-10-19(11)15(20)18-14-12(16)8-6-9-13(14)17/h6,8-9,11H,2-5,7,10H2,1H3,(H,18,20)
InChIKeyMDYDEYZGFQNGBD-UHFFFAOYSA-N
MW331.31 g/mol
LogP5.34
Rot. Bonds2

About N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide

N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide (PubChem CID 104691156) has the molecular formula C15H20Cl2N2S and a molecular weight of 331.31 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide
PubChem CID104691156
Molecular FormulaC15H20Cl2N2S
Molecular Weight331.31 g/mol
Exact Mass330.07
IUPAC NameN-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide
SMILESCCC1CCCCCN1C(=S)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C15H20Cl2N2S/c1-2-11-7-4-3-5-10-19(11)15(20)18-14-12(16)8-6-9-13(14)17/h6,8-9,11H,2-5,7,10H2,1H3,(H,18,20)
InChIKeyMDYDEYZGFQNGBD-UHFFFAOYSA-N
XLogP5.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.31
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dichlorophenyl)-2-ethylpiperidine-1-carboxamide
CID 108990919
N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
CID 63401793
N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 17270284
2-ethyl-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 3620370
2-ethyl-N-(2-ethylphenyl)piperidine-1-carbothioamide
CID 19654708
N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 19654734
2-ethyl-N-methylazepane-1-carbothioamide
CID 115642318
N-cyclohexyl-2-ethylazepane-1-carbothioamide
CID 113441869
4-chloro-N-(2-ethylpiperidine-1-carbothioyl)benzamide
CID 2909948
2-ethyl-N-propan-2-ylpiperidine-1-carbothioamide
CID 19654742
[2-(2,6-dichloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109264208
(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
CID 2372905

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide?
The IUPAC name of N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide (CID 104691156) is N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide is CCC1CCCCCN1C(=S)Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide?
The InChIKey is MDYDEYZGFQNGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2S/c1-2-11-7-4-3-5-10-19(11)15(20)18-14-12(16)8-6-9-13(14)17/h6,8-9,11H,2-5,7,10H2,1H3,(H,18,20).
What are the key properties of N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide?
N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide has a molecular weight of 331.31 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide is sourced from PubChem (CID 104691156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).