N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide

C19H28N2O2S — CID 4949027

IUPACN-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)N2CCCCCC2)cc1
InChIInChI=1S/C19H28N2O2S/c1-15(2)11-14-23-17-9-7-16(8-10-17)18(22)20-19(24)21-12-5-3-4-6-13-21/h7-10,15H,3-6,11-14H2,1-2H3,(H,20,22,24)
InChIKeyFTYVOXVAYOFXCM-UHFFFAOYSA-N
MW348.51 g/mol
LogP4.00
Rot. Bonds5

About N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide

N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide (PubChem CID 4949027) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide
PubChem CID4949027
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC NameN-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)N2CCCCCC2)cc1
InChIInChI=1S/C19H28N2O2S/c1-15(2)11-14-23-17-9-7-16(8-10-17)18(22)20-19(24)21-12-5-3-4-6-13-21/h7-10,15H,3-6,11-14H2,1-2H3,(H,20,22,24)
InChIKeyFTYVOXVAYOFXCM-UHFFFAOYSA-N
XLogP4.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953016
N-(azepane-1-carbothioyl)-4-heptoxybenzamide
CID 4950908
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
CID 4956874
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404
N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17137482
1-[4-(3-methylbutoxy)benzoyl]piperidine-3-carbohydrazide
CID 54793981
N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 4949020
4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide
CID 4949147
azepan-1-yl-[1-[4-(3-methylbutoxy)benzoyl]piperidin-4-yl]methanone
CID 134029878
3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide
CID 17352220
4-heptoxy-N-(morpholine-4-carbothioyl)benzamide
CID 4950894

Frequently Asked Questions

What is the IUPAC name of N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide (CID 4949027) is N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)N2CCCCCC2)cc1.
What is the InChIKey of N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide?
The InChIKey is FTYVOXVAYOFXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-15(2)11-14-23-17-9-7-16(8-10-17)18(22)20-19(24)21-12-5-3-4-6-13-21/h7-10,15H,3-6,11-14H2,1-2H3,(H,20,22,24).
What are the key properties of N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide?
N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide has a molecular weight of 348.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4949027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).