N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide

C13H18N2OS — CID 2937950

IUPACN-[(2-butan-2-ylphenyl)carbamothioyl]acetamide
SMILESCCC(C)c1ccccc1NC(=S)NC(C)=O
InChIInChI=1S/C13H18N2OS/c1-4-9(2)11-7-5-6-8-12(11)15-13(17)14-10(3)16/h5-9H,4H2,1-3H3,(H2,14,15,16,17)
InChIKeyWWXSSFFZSQPJFL-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.03
Rot. Bonds3

About N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide

N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide (PubChem CID 2937950) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[(2-butan-2-ylphenyl)carbamothioyl]acetamide
PubChem CID2937950
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-[(2-butan-2-ylphenyl)carbamothioyl]acetamide
SMILESCCC(C)c1ccccc1NC(=S)NC(C)=O
InChIInChI=1S/C13H18N2OS/c1-4-9(2)11-7-5-6-8-12(11)15-13(17)14-10(3)16/h5-9H,4H2,1-3H3,(H2,14,15,16,17)
InChIKeyWWXSSFFZSQPJFL-UHFFFAOYSA-N
XLogP3.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.03
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-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 823948
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide
CID 890021
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 918771
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 40654739
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide
CID 959760
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 959869
3-(2-butan-2-ylphenyl)-1,1-dimethylurea
CID 2974418
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17100406
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide
CID 124554564
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 2940125
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786

Frequently Asked Questions

What is the IUPAC name of N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide?
The IUPAC name of N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide (CID 2937950) is N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide?
The canonical SMILES for N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide is CCC(C)c1ccccc1NC(=S)NC(C)=O.
What is the InChIKey of N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide?
The InChIKey is WWXSSFFZSQPJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-4-9(2)11-7-5-6-8-12(11)15-13(17)14-10(3)16/h5-9H,4H2,1-3H3,(H2,14,15,16,17).
What are the key properties of N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide?
N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide has a molecular weight of 250.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 2937950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).