N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide

C15H17N3O3S — CID 19188920

IUPACN-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(C)(C)NC(=S)NC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17N3O3S/c1-15(2,3)17-14(22)16-11(19)8-18-12(20)9-6-4-5-7-10(9)13(18)21/h4-7H,8H2,1-3H3,(H2,16,17,19,22)
InChIKeyMPZBQJHPYBBDGR-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.07
Rot. Bonds2

About N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide

N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 19188920) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID19188920
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(C)(C)NC(=S)NC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17N3O3S/c1-15(2,3)17-14(22)16-11(19)8-18-12(20)9-6-4-5-7-10(9)13(18)21/h4-7H,8H2,1-3H3,(H2,16,17,19,22)
InChIKeyMPZBQJHPYBBDGR-UHFFFAOYSA-N
XLogP1.07
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide
CID 19188923
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 19189022
2-(1,3-dioxoisoindol-2-yl)-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 9017592
N-[benzyl(methyl)carbamothioyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19188984
N-[(2,4-dimethylphenyl)carbamothioyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19188936
N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7658806
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)acetamide
CID 12678095
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-fluorophenyl)propan-2-yl]acetamide
CID 110443030
N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide
CID 161463574
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide
CID 86978677
N-tert-butyl-2-(5-chloro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201500
N-(2-acetamidoethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110756132

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 19188920) is N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide is CC(C)(C)NC(=S)NC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is MPZBQJHPYBBDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-15(2,3)17-14(22)16-11(19)8-18-12(20)9-6-4-5-7-10(9)13(18)21/h4-7H,8H2,1-3H3,(H2,16,17,19,22).
What are the key properties of N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 319.39 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 19188920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).