N-(benzylcarbamothioyl)-2,2-dimethylpropanamide

C13H18N2OS — CID 802330

IUPACN-(benzylcarbamothioyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)NCc1ccccc1
InChIInChI=1S/C13H18N2OS/c1-13(2,3)11(16)15-12(17)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,14,15,16,17)
InChIKeyUXAYTYCYNXSVIC-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.22
Rot. Bonds2

About N-(benzylcarbamothioyl)-2,2-dimethylpropanamide

N-(benzylcarbamothioyl)-2,2-dimethylpropanamide (PubChem CID 802330) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(benzylcarbamothioyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(benzylcarbamothioyl)-2,2-dimethylpropanamide
PubChem CID802330
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(benzylcarbamothioyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)NCc1ccccc1
InChIInChI=1S/C13H18N2OS/c1-13(2,3)11(16)15-12(17)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,14,15,16,17)
InChIKeyUXAYTYCYNXSVIC-UHFFFAOYSA-N
XLogP2.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamothioyl)-2,2-dimethylpropanamide?
The IUPAC name of N-(benzylcarbamothioyl)-2,2-dimethylpropanamide (CID 802330) is N-(benzylcarbamothioyl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(benzylcarbamothioyl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(benzylcarbamothioyl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(=S)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamothioyl)-2,2-dimethylpropanamide?
The InChIKey is UXAYTYCYNXSVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-13(2,3)11(16)15-12(17)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,14,15,16,17).
What are the key properties of N-(benzylcarbamothioyl)-2,2-dimethylpropanamide?
N-(benzylcarbamothioyl)-2,2-dimethylpropanamide has a molecular weight of 250.37 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamothioyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 802330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).