2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

C19H23N3O2S — CID 17199820

IUPAC2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)NCc1cccnc1
InChIInChI=1S/C19H23N3O2S/c1-14(2)9-11-24-17-8-4-3-7-16(17)18(23)22-19(25)21-13-15-6-5-10-20-12-15/h3-8,10,12,14H,9,11,13H2,1-2H3,(H2,21,22,23,25)
InChIKeyJLGGHGZOSYXGFD-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.31
Rot. Bonds7

About 2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (PubChem CID 17199820) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
PubChem CID17199820
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)NCc1cccnc1
InChIInChI=1S/C19H23N3O2S/c1-14(2)9-11-24-17-8-4-3-7-16(17)18(23)22-19(25)21-13-15-6-5-10-20-12-15/h3-8,10,12,14H,9,11,13H2,1-2H3,(H2,21,22,23,25)
InChIKeyJLGGHGZOSYXGFD-UHFFFAOYSA-N
XLogP3.31
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.31
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-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944758
N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide
CID 4954593
2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide
CID 9206226
4-(3-methylbutoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 17199623
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944368
N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944555
5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide
CID 17350953
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 9206236
5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide
CID 1048047

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (CID 17199820) is 2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is CC(C)CCOc1ccccc1C(=O)NC(=S)NCc1cccnc1.
What is the InChIKey of 2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The InChIKey is JLGGHGZOSYXGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-14(2)9-11-24-17-8-4-3-7-16(17)18(23)22-19(25)21-13-15-6-5-10-20-12-15/h3-8,10,12,14H,9,11,13H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide has a molecular weight of 357.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 17199820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).