N-(2,6-dimethylphenyl)azepane-1-carbothioamide

C15H22N2S — CID 4144359

IUPACN-(2,6-dimethylphenyl)azepane-1-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1CCCCCC1
InChIInChI=1S/C15H22N2S/c1-12-8-7-9-13(2)14(12)16-15(18)17-10-5-3-4-6-11-17/h7-9H,3-6,10-11H2,1-2H3,(H,16,18)
InChIKeyRVVOXVPZROWMFT-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.88
Rot. Bonds1

About N-(2,6-dimethylphenyl)azepane-1-carbothioamide

N-(2,6-dimethylphenyl)azepane-1-carbothioamide (PubChem CID 4144359) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)azepane-1-carbothioamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)azepane-1-carbothioamide
PubChem CID4144359
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC NameN-(2,6-dimethylphenyl)azepane-1-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1CCCCCC1
InChIInChI=1S/C15H22N2S/c1-12-8-7-9-13(2)14(12)16-15(18)17-10-5-3-4-6-11-17/h7-9H,3-6,10-11H2,1-2H3,(H,16,18)
InChIKeyRVVOXVPZROWMFT-UHFFFAOYSA-N
XLogP3.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.88
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

4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23962507
4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4668355
4-[cyclopentyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4119386
(3S,5S)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765195
(3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765193
4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23798679
N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192797
N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 27057320
N-(2,6-diethylphenyl)azetidine-1-carbothioamide
CID 97184843
1-(cyclohexylideneamino)-3-(2,6-dimethylphenyl)thiourea
CID 7930447
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539552

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)azepane-1-carbothioamide?
The IUPAC name of N-(2,6-dimethylphenyl)azepane-1-carbothioamide (CID 4144359) is N-(2,6-dimethylphenyl)azepane-1-carbothioamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)azepane-1-carbothioamide?
The canonical SMILES for N-(2,6-dimethylphenyl)azepane-1-carbothioamide is Cc1cccc(C)c1NC(=S)N1CCCCCC1.
What is the InChIKey of N-(2,6-dimethylphenyl)azepane-1-carbothioamide?
The InChIKey is RVVOXVPZROWMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-12-8-7-9-13(2)14(12)16-15(18)17-10-5-3-4-6-11-17/h7-9H,3-6,10-11H2,1-2H3,(H,16,18).
What are the key properties of N-(2,6-dimethylphenyl)azepane-1-carbothioamide?
N-(2,6-dimethylphenyl)azepane-1-carbothioamide has a molecular weight of 262.42 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)azepane-1-carbothioamide is sourced from PubChem (CID 4144359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).