3,3-dimethyl-N-(phenylcarbamothioyl)butanamide

C13H18N2OS — CID 734548

IUPAC3,3-dimethyl-N-(phenylcarbamothioyl)butanamide
SMILESCC(C)(C)CC(=O)NC(=S)Nc1ccccc1
InChIInChI=1S/C13H18N2OS/c1-13(2,3)9-11(16)15-12(17)14-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,14,15,16,17)
InChIKeyKROCLFNUVMUYJC-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.94
Rot. Bonds2

About 3,3-dimethyl-N-(phenylcarbamothioyl)butanamide

3,3-dimethyl-N-(phenylcarbamothioyl)butanamide (PubChem CID 734548) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3,3-dimethyl-N-(phenylcarbamothioyl)butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(phenylcarbamothioyl)butanamide
PubChem CID734548
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3,3-dimethyl-N-(phenylcarbamothioyl)butanamide
SMILESCC(C)(C)CC(=O)NC(=S)Nc1ccccc1
InChIInChI=1S/C13H18N2OS/c1-13(2,3)9-11(16)15-12(17)14-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,14,15,16,17)
InChIKeyKROCLFNUVMUYJC-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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 3,3-dimethyl-N-(phenylcarbamothioyl)butanamide?
The IUPAC name of 3,3-dimethyl-N-(phenylcarbamothioyl)butanamide (CID 734548) is 3,3-dimethyl-N-(phenylcarbamothioyl)butanamide.
What is the SMILES notation for 3,3-dimethyl-N-(phenylcarbamothioyl)butanamide?
The canonical SMILES for 3,3-dimethyl-N-(phenylcarbamothioyl)butanamide is CC(C)(C)CC(=O)NC(=S)Nc1ccccc1.
What is the InChIKey of 3,3-dimethyl-N-(phenylcarbamothioyl)butanamide?
The InChIKey is KROCLFNUVMUYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-13(2,3)9-11(16)15-12(17)14-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 3,3-dimethyl-N-(phenylcarbamothioyl)butanamide?
3,3-dimethyl-N-(phenylcarbamothioyl)butanamide has a molecular weight of 250.37 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(phenylcarbamothioyl)butanamide is sourced from PubChem (CID 734548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).