N-(2-phenylethylcarbamothioyl)butanamide

C13H18N2OS — CID 5209312

IUPACN-(2-phenylethylcarbamothioyl)butanamide
SMILESCCCC(=O)NC(=S)NCCc1ccccc1
InChIInChI=1S/C13H18N2OS/c1-2-6-12(16)15-13(17)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,14,15,16,17)
InChIKeyCBSIOGWOXOVONN-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.02
Rot. Bonds5

About N-(2-phenylethylcarbamothioyl)butanamide

N-(2-phenylethylcarbamothioyl)butanamide (PubChem CID 5209312) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(2-phenylethylcarbamothioyl)butanamide.

Molecular Properties

Compound NameN-(2-phenylethylcarbamothioyl)butanamide
PubChem CID5209312
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(2-phenylethylcarbamothioyl)butanamide
SMILESCCCC(=O)NC(=S)NCCc1ccccc1
InChIInChI=1S/C13H18N2OS/c1-2-6-12(16)15-13(17)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,14,15,16,17)
InChIKeyCBSIOGWOXOVONN-UHFFFAOYSA-N
XLogP2.02
TPSA41.13 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 ≤ 52.02
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-(2-phenylethylcarbamothioyl)heptanamide
CID 54789032
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
N-(2-phenylethyl)butanamide;sulfuryl dichloride
CID 163813551
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate
CID 4947100
2-(4-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659061
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
5-oxo-N-(2-phenylethyl)octanamide
CID 90063979
N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide
CID 46762008
3-chloro-N-(2-phenylethylcarbamoyl)propanamide
CID 43146230
2-(3-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659062
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethylcarbamothioyl)butanamide?
The IUPAC name of N-(2-phenylethylcarbamothioyl)butanamide (CID 5209312) is N-(2-phenylethylcarbamothioyl)butanamide.
What is the SMILES notation for N-(2-phenylethylcarbamothioyl)butanamide?
The canonical SMILES for N-(2-phenylethylcarbamothioyl)butanamide is CCCC(=O)NC(=S)NCCc1ccccc1.
What is the InChIKey of N-(2-phenylethylcarbamothioyl)butanamide?
The InChIKey is CBSIOGWOXOVONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-6-12(16)15-13(17)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,14,15,16,17).
What are the key properties of N-(2-phenylethylcarbamothioyl)butanamide?
N-(2-phenylethylcarbamothioyl)butanamide has a molecular weight of 250.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethylcarbamothioyl)butanamide is sourced from PubChem (CID 5209312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).