N-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide

C18H26N4OS — CID 3800581

IUPACN-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide
SMILESCC(C)CCCC(C)CCC(=O)NC(=S)n1nnc2ccccc21
InChIInChI=1S/C18H26N4OS/c1-13(2)7-6-8-14(3)11-12-17(23)19-18(24)22-16-10-5-4-9-15(16)20-21-22/h4-5,9-10,13-14H,6-8,11-12H2,1-3H3,(H,19,23,24)
InChIKeyQIUIOFTVPSLPME-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.92
Rot. Bonds7

About N-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide

N-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide (PubChem CID 3800581) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is N-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide.

Molecular Properties

Compound NameN-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide
PubChem CID3800581
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC NameN-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide
SMILESCC(C)CCCC(C)CCC(=O)NC(=S)n1nnc2ccccc21
InChIInChI=1S/C18H26N4OS/c1-13(2)7-6-8-14(3)11-12-17(23)19-18(24)22-16-10-5-4-9-15(16)20-21-22/h4-5,9-10,13-14H,6-8,11-12H2,1-3H3,(H,19,23,24)
InChIKeyQIUIOFTVPSLPME-UHFFFAOYSA-N
XLogP3.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butylbenzotriazole-1-carbothioamide
CID 26793399
tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate
CID 132541320
2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 4827047
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
N-(2-phenylethyl)benzotriazole-1-carbothioamide
CID 23624596
(3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one
CID 40567507
N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine
CID 62563554
N-[2-(benzotriazol-1-yl)propyl]-2-methylpropan-1-amine
CID 62448568
octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl benzotriazole-1-carboxylate
CID 67887474
benzotriazol-1-yl 3-methylbutyl carbonate
CID 91380083
N-ethyl-N-phenylbenzotriazole-1-carboxamide
CID 66688521

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide?
The IUPAC name of N-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide (CID 3800581) is N-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide.
What is the SMILES notation for N-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide?
The canonical SMILES for N-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide is CC(C)CCCC(C)CCC(=O)NC(=S)n1nnc2ccccc21.
What is the InChIKey of N-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide?
The InChIKey is QIUIOFTVPSLPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-13(2)7-6-8-14(3)11-12-17(23)19-18(24)22-16-10-5-4-9-15(16)20-21-22/h4-5,9-10,13-14H,6-8,11-12H2,1-3H3,(H,19,23,24).
What are the key properties of N-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide?
N-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide has a molecular weight of 346.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide is sourced from PubChem (CID 3800581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).