N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide

C23H23N3O3S — CID 87204344

IUPACN-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)N(S)C(=O)c1ccccc1
InChIInChI=1S/C23H23N3O3S/c1-23(2,3)17-12-7-8-14-19(17)29-20-18(13-9-15-24-20)25-22(28)26(30)21(27)16-10-5-4-6-11-16/h4-15,30H,1-3H3,(H,25,28)
InChIKeyOOLZWYKKMKVVJW-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.69
Rot. Bonds4

About N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide

N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide (PubChem CID 87204344) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide.

Molecular Properties

Compound NameN-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide
PubChem CID87204344
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)N(S)C(=O)c1ccccc1
InChIInChI=1S/C23H23N3O3S/c1-23(2,3)17-12-7-8-14-19(17)29-20-18(13-9-15-24-20)25-22(28)26(30)21(27)16-10-5-4-6-11-16/h4-15,30H,1-3H3,(H,25,28)
InChIKeyOOLZWYKKMKVVJW-UHFFFAOYSA-N
XLogP5.69
TPSA71.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide
CID 59128801
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-phenylethyl)urea
CID 68530343
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 67026943
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
4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide
CID 89499160
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea
CID 68528904
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide
CID 68645761
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea
CID 154797385
(E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide
CID 68645348
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 68533741
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide?
The IUPAC name of N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide (CID 87204344) is N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide.
What is the SMILES notation for N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide?
The canonical SMILES for N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)N(S)C(=O)c1ccccc1.
What is the InChIKey of N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide?
The InChIKey is OOLZWYKKMKVVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-23(2,3)17-12-7-8-14-19(17)29-20-18(13-9-15-24-20)25-22(28)26(30)21(27)16-10-5-4-6-11-16/h4-15,30H,1-3H3,(H,25,28).
What are the key properties of N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide?
N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide has a molecular weight of 421.52 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide is sourced from PubChem (CID 87204344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).