N-(4-carbamothioylphenyl)-2-ethylbutanamide

C13H18N2OS — CID 24708427

IUPACN-(4-carbamothioylphenyl)-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2OS/c1-3-9(4-2)13(16)15-11-7-5-10(6-8-11)12(14)17/h5-9H,3-4H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyCXXFLHSGQASTAY-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.70
Rot. Bonds5

About N-(4-carbamothioylphenyl)-2-ethylbutanamide

N-(4-carbamothioylphenyl)-2-ethylbutanamide (PubChem CID 24708427) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-2-ethylbutanamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-2-ethylbutanamide
PubChem CID24708427
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(4-carbamothioylphenyl)-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2OS/c1-3-9(4-2)13(16)15-11-7-5-10(6-8-11)12(14)17/h5-9H,3-4H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyCXXFLHSGQASTAY-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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-carbamothioylphenyl)-2-methylpropanamide
CID 24694083
N-(4-carbamothioylphenyl)-2-methylpentanamide
CID 43210162
N-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide
CID 43295842
4-(2-ethylbutanoylamino)-N,N-dimethylbenzamide
CID 17309176
N-[4-(2-bromobutanoyl)phenyl]-2-ethylbutanamide
CID 82258769
2-ethyl-N-(4-iodophenyl)butanamide
CID 835344
2-ethyl-N-[4-[[4-(2-ethylbutanoylamino)phenyl]methyl]phenyl]butanamide
CID 2165509
2-ethyl-N-[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]butanamide
CID 1000871
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189
N-(4-carbamothioylphenyl)-2-(5-methyl-2-oxo-1-pyridinyl)butanamide
CID 82032016
N-(4-carbamothioylphenyl)-2-ethyl-N-methylbutanamide
CID 62970484
N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide
CID 55103346

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-2-ethylbutanamide?
The IUPAC name of N-(4-carbamothioylphenyl)-2-ethylbutanamide (CID 24708427) is N-(4-carbamothioylphenyl)-2-ethylbutanamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-2-ethylbutanamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(C(N)=S)cc1.
What is the InChIKey of N-(4-carbamothioylphenyl)-2-ethylbutanamide?
The InChIKey is CXXFLHSGQASTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-3-9(4-2)13(16)15-11-7-5-10(6-8-11)12(14)17/h5-9H,3-4H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of N-(4-carbamothioylphenyl)-2-ethylbutanamide?
N-(4-carbamothioylphenyl)-2-ethylbutanamide has a molecular weight of 250.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-2-ethylbutanamide is sourced from PubChem (CID 24708427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).