N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide

C14H19ClN2S — CID 78962558

IUPACN-(4-chlorophenyl)-2-methylazepane-1-carbothioamide
SMILESCC1CCCCCN1C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2S/c1-11-5-3-2-4-10-17(11)14(18)16-13-8-6-12(15)7-9-13/h6-9,11H,2-5,10H2,1H3,(H,16,18)
InChIKeyLREYBCHWKVQJEM-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.30
Rot. Bonds1

About N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide

N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide (PubChem CID 78962558) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-methylazepane-1-carbothioamide
PubChem CID78962558
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC NameN-(4-chlorophenyl)-2-methylazepane-1-carbothioamide
SMILESCC1CCCCCN1C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2S/c1-11-5-3-2-4-10-17(11)14(18)16-13-8-6-12(15)7-9-13/h6-9,11H,2-5,10H2,1H3,(H,16,18)
InChIKeyLREYBCHWKVQJEM-UHFFFAOYSA-N
XLogP4.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.30
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-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide
CID 78962641
(2R)-2-methyl-N-(4-methylphenyl)piperidine-1-carbothioamide
CID 8616214
N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389300
(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642609
N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide
CID 19653949
N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389302
(2R)-N-(3,5-difluorophenyl)-2-methylpiperidine-1-carbothioamide
CID 7342635
(2S)-N-(3,5-difluorophenyl)-2-methylpiperidine-1-carbothioamide
CID 7342636
(2R)-N-[4-(ethylsulfamoyl)phenyl]-2-methylpiperidine-1-carbothioamide
CID 27518485
N-(4-chlorophenyl)-2-(2-morpholin-4-ylethyl)piperidine-1-carbothioamide
CID 134113677
3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide
CID 121238333
N-[4-(4-chloroanilino)-4-oxobutyl]-2-methylpiperidine-1-carboxamide
CID 60544613

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide (CID 78962558) is N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide is CC1CCCCCN1C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide?
The InChIKey is LREYBCHWKVQJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-11-5-3-2-4-10-17(11)14(18)16-13-8-6-12(15)7-9-13/h6-9,11H,2-5,10H2,1H3,(H,16,18).
What are the key properties of N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide?
N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide has a molecular weight of 282.84 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide is sourced from PubChem (CID 78962558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).