N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide

C23H23N3O2S — CID 59128801

IUPACN-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C23H23N3O2S/c1-23(2,3)17-12-7-8-14-19(17)28-21-18(13-9-15-24-21)25-22(29)26-20(27)16-10-5-4-6-11-16/h4-15H,1-3H3,(H2,25,26,27,29)
InChIKeyTZXBYEBENWEZKY-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.30
Rot. Bonds4

About N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide

N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide (PubChem CID 59128801) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide
PubChem CID59128801
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC NameN-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C23H23N3O2S/c1-23(2,3)17-12-7-8-14-19(17)28-21-18(13-9-15-24-21)25-22(29)26-20(27)16-10-5-4-6-11-16/h4-15H,1-3H3,(H2,25,26,27,29)
InChIKeyTZXBYEBENWEZKY-UHFFFAOYSA-N
XLogP5.30
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide
CID 87204344
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 67026943
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-phenylethyl)urea
CID 68530343
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 68646027
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 139076926
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 768730
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea
CID 154797385
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 68533741
1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533805
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide (CID 59128801) is N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide is CC(C)(C)c1ccccc1Oc1ncccc1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide?
The InChIKey is TZXBYEBENWEZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-23(2,3)17-12-7-8-14-19(17)28-21-18(13-9-15-24-21)25-22(29)26-20(27)16-10-5-4-6-11-16/h4-15H,1-3H3,(H2,25,26,27,29).
What are the key properties of N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide?
N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide has a molecular weight of 405.52 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide is sourced from PubChem (CID 59128801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).