N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide

C26H36N4O3S — CID 161463574

IUPACN-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide
SMILESCC(C)(C)NC(=O)NC(=O)Cc1ccccc1.CC(C)(C)NC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C13H18N2O2.C13H18N2OS/c2*1-13(2,3)15-12(17)14-11(16)9-10-7-5-4-6-8-10/h2*4-8H,9H2,1-3H3,(H2,14,15,16,17)
InChIKeyWCDCWPYESVUQNS-UHFFFAOYSA-N
MW484.67 g/mol
LogP3.87
Rot. Bonds4

About N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide

N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide (PubChem CID 161463574) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide
PubChem CID161463574
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC NameN-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide
SMILESCC(C)(C)NC(=O)NC(=O)Cc1ccccc1.CC(C)(C)NC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C13H18N2O2.C13H18N2OS/c2*1-13(2,3)15-12(17)14-11(16)9-10-7-5-4-6-8-10/h2*4-8H,9H2,1-3H3,(H2,14,15,16,17)
InChIKeyWCDCWPYESVUQNS-UHFFFAOYSA-N
XLogP3.87
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(tert-butylcarbamothioyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 9425692
N-(tert-butylcarbamothioyl)-2-(2-methoxyphenyl)acetamide
CID 88576704
N-(tert-butylcarbamoyl)-2-(dibenzylamino)acetamide
CID 55319008
N-(2-methylpropanethioyl)-2-phenylacetamide
CID 134493410
N-(tert-butylcarbamothioyl)-2-thiophen-2-ylacetamide
CID 89224368
N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
CID 4936541
N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide
CID 159472011
N-(butan-2-ylcarbamothioyl)-2-phenylacetamide
CID 17137462
N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19188920
N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
CID 14221149
2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid
CID 124749051
N-[(4-hydroxyphenyl)carbamothioyl]-2-phenylacetamide
CID 916513

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide?
The IUPAC name of N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide (CID 161463574) is N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide.
What is the SMILES notation for N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide?
The canonical SMILES for N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide is CC(C)(C)NC(=O)NC(=O)Cc1ccccc1.CC(C)(C)NC(=S)NC(=O)Cc1ccccc1.
What is the InChIKey of N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide?
The InChIKey is WCDCWPYESVUQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.C13H18N2OS/c2*1-13(2,3)15-12(17)14-11(16)9-10-7-5-4-6-8-10/h2*4-8H,9H2,1-3H3,(H2,14,15,16,17).
What are the key properties of N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide?
N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide has a molecular weight of 484.67 g/mol, XLogP of 3.87, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide is sourced from PubChem (CID 161463574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).