N-(azepane-1-carbothioyl)-4-tert-butylbenzamide

C18H26N2OS — CID 833346

IUPACN-(azepane-1-carbothioyl)-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)N2CCCCCC2)cc1
InChIInChI=1S/C18H26N2OS/c1-18(2,3)15-10-8-14(9-11-15)16(21)19-17(22)20-12-6-4-5-7-13-20/h8-11H,4-7,12-13H2,1-3H3,(H,19,21,22)
InChIKeyHFOYLHJEUBNVOH-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.87
Rot. Bonds1

About N-(azepane-1-carbothioyl)-4-tert-butylbenzamide

N-(azepane-1-carbothioyl)-4-tert-butylbenzamide (PubChem CID 833346) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-4-tert-butylbenzamide
PubChem CID833346
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC NameN-(azepane-1-carbothioyl)-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)N2CCCCCC2)cc1
InChIInChI=1S/C18H26N2OS/c1-18(2,3)15-10-8-14(9-11-15)16(21)19-17(22)20-12-6-4-5-7-13-20/h8-11H,4-7,12-13H2,1-3H3,(H,19,21,22)
InChIKeyHFOYLHJEUBNVOH-UHFFFAOYSA-N
XLogP3.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(benzylcarbamothioyl)-2-methylbenzamide
CID 854364
N-[(2-phenylethylamino)-sulfanylidenemethyl]benzamide
CID 692092
4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide
CID 797439
N-(pyrrolidin-1-ylcarbonothioyl)benzamide
CID 696261
4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833348
N-(azepane-1-carbothioyl)-4-methylbenzamide
CID 909216
N-cyclohexyl-N-methyl-N'-(2-methylbenzoyl)thiourea
CID 1226753
N-cyclohexyl-N-methyl-N'-(3-methylbenzoyl)thiourea
CID 1792220
N-[cyclohexyl(methyl)carbamothioyl]benzamide
CID 1792233
N-[cyclohexyl(methyl)carbamothioyl]-4-methylbenzamide
CID 1792243
methyl N-{[(4-tert-butylbenzoyl)amino]carbonothioyl}glycinate
CID 2218779
4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide
CID 2239443

Frequently Asked Questions

What is the IUPAC name of N-(azepane-1-carbothioyl)-4-tert-butylbenzamide?
The IUPAC name of N-(azepane-1-carbothioyl)-4-tert-butylbenzamide (CID 833346) is N-(azepane-1-carbothioyl)-4-tert-butylbenzamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-4-tert-butylbenzamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCCCC2)cc1.
What is the InChIKey of N-(azepane-1-carbothioyl)-4-tert-butylbenzamide?
The InChIKey is HFOYLHJEUBNVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-18(2,3)15-10-8-14(9-11-15)16(21)19-17(22)20-12-6-4-5-7-13-20/h8-11H,4-7,12-13H2,1-3H3,(H,19,21,22).
What are the key properties of N-(azepane-1-carbothioyl)-4-tert-butylbenzamide?
N-(azepane-1-carbothioyl)-4-tert-butylbenzamide has a molecular weight of 318.49 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepane-1-carbothioyl)-4-tert-butylbenzamide is sourced from PubChem (CID 833346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).