N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide

C19H22N2O2S — CID 17150022

IUPACN-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NCc2ccccc2)c1
InChIInChI=1S/C19H22N2O2S/c1-3-14(2)23-17-11-7-10-16(12-17)18(22)21-19(24)20-13-15-8-5-4-6-9-15/h4-12,14H,3,13H2,1-2H3,(H2,20,21,22,24)
InChIKeyJKNLEDQBOAZGTK-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.67
Rot. Bonds6

About N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide

N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide (PubChem CID 17150022) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide.

Molecular Properties

Compound NameN-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide
PubChem CID17150022
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NCc2ccccc2)c1
InChIInChI=1S/C19H22N2O2S/c1-3-14(2)23-17-11-7-10-16(12-17)18(22)21-19(24)20-13-15-8-5-4-6-9-15/h4-12,14H,3,13H2,1-2H3,(H2,20,21,22,24)
InChIKeyJKNLEDQBOAZGTK-UHFFFAOYSA-N
XLogP3.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide
CID 17149973
3-butan-2-yloxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 17150207
N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 43877386
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 17150096
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
N-(benzylcarbamothioyl)benzamide
CID 700976
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide
CID 40614004
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 4506174

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide?
The IUPAC name of N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide (CID 17150022) is N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide.
What is the SMILES notation for N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide?
The canonical SMILES for N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide is CCC(C)Oc1cccc(C(=O)NC(=S)NCc2ccccc2)c1.
What is the InChIKey of N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide?
The InChIKey is JKNLEDQBOAZGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-3-14(2)23-17-11-7-10-16(12-17)18(22)21-19(24)20-13-15-8-5-4-6-9-15/h4-12,14H,3,13H2,1-2H3,(H2,20,21,22,24).
What are the key properties of N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide?
N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide has a molecular weight of 342.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide is sourced from PubChem (CID 17150022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).