4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide

C16H22N2O2S — CID 2732832

IUPAC4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C16H22N2O2S/c1-16(2,3)13-6-4-12(5-7-13)14(19)17-15(21)18-8-10-20-11-9-18/h4-7H,8-11H2,1-3H3,(H,17,19,21)
InChIKeyBEHWWMNGGJQHGP-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.33
Rot. Bonds1

About 4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide

4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide (PubChem CID 2732832) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide
PubChem CID2732832
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C16H22N2O2S/c1-16(2,3)13-6-4-12(5-7-13)14(19)17-15(21)18-8-10-20-11-9-18/h4-7H,8-11H2,1-3H3,(H,17,19,21)
InChIKeyBEHWWMNGGJQHGP-UHFFFAOYSA-N
XLogP2.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.33
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

4-butan-2-yloxy-N-(morpholine-4-carbothioyl)benzamide
CID 17141521
4-tert-butyl-N-(2-morpholin-4-yl-2-oxoethyl)benzamide
CID 27258300
4-heptoxy-N-(morpholine-4-carbothioyl)benzamide
CID 4950894
3-methoxy-N-(morpholine-4-carbothioyl)benzamide
CID 5372118
N-(4-tert-butylbenzenecarboximidoyl)morpholine-4-carboxamide
CID 171130040
3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide
CID 17356881
4-tert-butyl-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide
CID 51163379
tert-butyl N-(morpholine-4-carbothioyl)carbamate
CID 24894287
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404
N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide
CID 16857544
N-(morpholine-4-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955233
tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride
CID 45371218

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide (CID 2732832) is 4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)N2CCOCC2)cc1.
What is the InChIKey of 4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide?
The InChIKey is BEHWWMNGGJQHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-16(2,3)13-6-4-12(5-7-13)14(19)17-15(21)18-8-10-20-11-9-18/h4-7H,8-11H2,1-3H3,(H,17,19,21).
What are the key properties of 4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide?
4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide has a molecular weight of 306.43 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide is sourced from PubChem (CID 2732832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).