N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide

C13H18N2OS — CID 55103346

IUPACN-(4-carbamothioylphenyl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2OS/c1-4-13(2,3)12(16)15-10-7-5-9(6-8-10)11(14)17/h5-8H,4H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyFBDWLKNSGFKJSC-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.70
Rot. Bonds4

About N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide

N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide (PubChem CID 55103346) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-2,2-dimethylbutanamide
PubChem CID55103346
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(4-carbamothioylphenyl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2OS/c1-4-13(2,3)12(16)15-10-7-5-9(6-8-10)11(14)17/h5-8H,4H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyFBDWLKNSGFKJSC-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
N-(4-formylphenyl)-2,2-dimethylbutanamide
CID 89484843
2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide
CID 177287967
N-(4-carbamothioylphenyl)-2-ethylbutanamide
CID 24708427
N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide
CID 59476635
2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid
CID 59104816
2,2-dimethyl-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 59806865
N-(4-carbamothioylphenyl)-2-methylpropanamide
CID 24694083
N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide
CID 64915596
N-[4-[hydroxy(methoxy)methyl]phenyl]-2,2-dimethylbutanamide
CID 66908403
2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid
CID 23382692
N-(4-carbamothioylphenyl)-2-methylpentanamide
CID 43210162

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide?
The IUPAC name of N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide (CID 55103346) is N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1ccc(C(N)=S)cc1.
What is the InChIKey of N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide?
The InChIKey is FBDWLKNSGFKJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-4-13(2,3)12(16)15-10-7-5-9(6-8-10)11(14)17/h5-8H,4H2,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide?
N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide has a molecular weight of 250.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide is sourced from PubChem (CID 55103346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).