4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide

C18H21N3O2S — CID 89499214

IUPAC4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N(S)C(=O)NCc2ccccn2)cc1
InChIInChI=1S/C18H21N3O2S/c1-18(2,3)14-9-7-13(8-10-14)16(22)21(24)17(23)20-12-15-6-4-5-11-19-15/h4-11,24H,12H2,1-3H3,(H,20,23)
InChIKeyRCSAPXPIKJXDGW-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.58
Rot. Bonds3

About 4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide

4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide (PubChem CID 89499214) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide
PubChem CID89499214
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N(S)C(=O)NCc2ccccn2)cc1
InChIInChI=1S/C18H21N3O2S/c1-18(2,3)14-9-7-13(8-10-14)16(22)21(24)17(23)20-12-15-6-4-5-11-19-15/h4-11,24H,12H2,1-3H3,(H,20,23)
InChIKeyRCSAPXPIKJXDGW-UHFFFAOYSA-N
XLogP3.58
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101747
3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
4-tert-butyl-N-[5-(pyridin-2-ylmethylamino)-2-pyridinyl]benzamide
CID 113027652
2,2-dimethyl-N,N'-bis(pyridin-2-ylmethyl)propanediamide
CID 108963334
2-[tert-butyl(pyridin-2-ylmethylcarbamoyl)amino]acetic acid
CID 79256586
pyridin-2-ylmethylcarbamothioic S-acid
CID 22756402
4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide
CID 3310322
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
4-tert-butyl-N-[6-(pyridin-2-ylmethylamino)-3-pyridinyl]benzamide
CID 113012677
4-(methylaminomethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 90338069
N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid
CID 173452330
N',N'-diethyl-N-(pyridin-2-ylmethyl)oxamide
CID 108518344

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide?
The IUPAC name of 4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide (CID 89499214) is 4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide?
The canonical SMILES for 4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide is CC(C)(C)c1ccc(C(=O)N(S)C(=O)NCc2ccccn2)cc1.
What is the InChIKey of 4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide?
The InChIKey is RCSAPXPIKJXDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-18(2,3)14-9-7-13(8-10-14)16(22)21(24)17(23)20-12-15-6-4-5-11-19-15/h4-11,24H,12H2,1-3H3,(H,20,23).
What are the key properties of 4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide?
4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide has a molecular weight of 343.45 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide is sourced from PubChem (CID 89499214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).