N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide

C15H22N2OS — CID 890021

IUPACN-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccccc1[C@@H](C)CC
InChIInChI=1S/C15H22N2OS/c1-4-8-14(18)17-15(19)16-13-10-7-6-9-12(13)11(3)5-2/h6-7,9-11H,4-5,8H2,1-3H3,(H2,16,17,18,19)/t11-/m0/s1
InChIKeyPLNIWSXSBZBCLY-NSHDSACASA-N
MW278.42 g/mol
LogP3.81
Rot. Bonds5

About N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide

N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide (PubChem CID 890021) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide
PubChem CID890021
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccccc1[C@@H](C)CC
InChIInChI=1S/C15H22N2OS/c1-4-8-14(18)17-15(19)16-13-10-7-6-9-12(13)11(3)5-2/h6-7,9-11H,4-5,8H2,1-3H3,(H2,16,17,18,19)/t11-/m0/s1
InChIKeyPLNIWSXSBZBCLY-NSHDSACASA-N
XLogP3.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.81
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-butan-2-ylphenyl)carbamothioyl]acetamide
CID 2937950
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 823948
N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide
CID 54789169
N-(naphthalen-1-ylcarbamothioyl)butanamide
CID 916625
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
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17100406
methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate
CID 21451886
N-[(2-cyanophenyl)carbamothioyl]butanamide
CID 833253

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide?
The IUPAC name of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide (CID 890021) is N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide?
The canonical SMILES for N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccccc1[C@@H](C)CC.
What is the InChIKey of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide?
The InChIKey is PLNIWSXSBZBCLY-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2OS/c1-4-8-14(18)17-15(19)16-13-10-7-6-9-12(13)11(3)5-2/h6-7,9-11H,4-5,8H2,1-3H3,(H2,16,17,18,19)/t11-/m0/s1.
What are the key properties of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide?
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide has a molecular weight of 278.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 890021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).