N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide

C16H24N2S — CID 115389300

IUPACN-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCCCC2C)cc1C
InChIInChI=1S/C16H24N2S/c1-12-8-9-15(11-13(12)2)17-16(19)18-10-6-4-5-7-14(18)3/h8-9,11,14H,4-7,10H2,1-3H3,(H,17,19)
InChIKeyXVEYKKACMRUDRI-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.26
Rot. Bonds1

About N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide

N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide (PubChem CID 115389300) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide
PubChem CID115389300
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC NameN-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCCCC2C)cc1C
InChIInChI=1S/C16H24N2S/c1-12-8-9-15(11-13(12)2)17-16(19)18-10-6-4-5-7-14(18)3/h8-9,11,14H,4-7,10H2,1-3H3,(H,17,19)
InChIKeyXVEYKKACMRUDRI-UHFFFAOYSA-N
XLogP4.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.26
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

(2R)-2-methyl-N-(4-methylphenyl)piperidine-1-carbothioamide
CID 8616214
N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389302
N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide
CID 78962641
N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide
CID 78962558
N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide
CID 19653949
(2R)-N-(3,5-difluorophenyl)-2-methylpiperidine-1-carbothioamide
CID 7342635
(2S)-N-(3,5-difluorophenyl)-2-methylpiperidine-1-carbothioamide
CID 7342636
N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 17270284
(2S)-N-(4-bromo-3-methylphenyl)-2-methylpiperidine-1-carboxamide
CID 51944453
(2R)-N-[4-(ethylsulfamoyl)phenyl]-2-methylpiperidine-1-carbothioamide
CID 27518485
N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide
CID 4996601
(2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503091

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide (CID 115389300) is N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide is Cc1ccc(NC(=S)N2CCCCCC2C)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide?
The InChIKey is XVEYKKACMRUDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-12-8-9-15(11-13(12)2)17-16(19)18-10-6-4-5-7-14(18)3/h8-9,11,14H,4-7,10H2,1-3H3,(H,17,19).
What are the key properties of N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide?
N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide has a molecular weight of 276.45 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide is sourced from PubChem (CID 115389300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).