3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide

C20H24N2O2S — CID 17149973

IUPAC3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C20H24N2O2S/c1-3-15(2)24-18-11-7-10-17(14-18)19(23)22-20(25)21-13-12-16-8-5-4-6-9-16/h4-11,14-15H,3,12-13H2,1-2H3,(H2,21,22,23,25)
InChIKeyDMLGCUMAZWUFLA-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.71
Rot. Bonds7

About 3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide

3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide (PubChem CID 17149973) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide
PubChem CID17149973
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C20H24N2O2S/c1-3-15(2)24-18-11-7-10-17(14-18)19(23)22-20(25)21-13-12-16-8-5-4-6-9-16/h4-11,14-15H,3,12-13H2,1-2H3,(H2,21,22,23,25)
InChIKeyDMLGCUMAZWUFLA-UHFFFAOYSA-N
XLogP3.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.71
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

N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide
CID 17150022
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
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
3-butan-2-yloxy-N-[3-[(3-butan-2-yloxybenzoyl)amino]propyl]benzamide
CID 17150561
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 43877310
N-[2-(4-methoxyphenyl)ethylcarbamothioyl]benzamide
CID 4266550
3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 43912172

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide?
The IUPAC name of 3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide (CID 17149973) is 3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)NCCc2ccccc2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide?
The InChIKey is DMLGCUMAZWUFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-3-15(2)24-18-11-7-10-17(14-18)19(23)22-20(25)21-13-12-16-8-5-4-6-9-16/h4-11,14-15H,3,12-13H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide?
3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide has a molecular weight of 356.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide is sourced from PubChem (CID 17149973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).