2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide

C20H28N2O2S — CID 40560348

IUPAC2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
SMILESCC(=O)[C@H]1C[C@H](CC(=O)NC(=S)Nc2c(C)cc(C)cc2C)C1(C)C
InChIInChI=1S/C20H28N2O2S/c1-11-7-12(2)18(13(3)8-11)22-19(25)21-17(24)10-15-9-16(14(4)23)20(15,5)6/h7-8,15-16H,9-10H2,1-6H3,(H2,21,22,24,25)/t15-,16-/m1/s1
InChIKeyQVBNSYIGXTYOSR-HZPDHXFCSA-N
MW360.52 g/mol
LogP4.07
Rot. Bonds4

About 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide

2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide (PubChem CID 40560348) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
PubChem CID40560348
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
SMILESCC(=O)[C@H]1C[C@H](CC(=O)NC(=S)Nc2c(C)cc(C)cc2C)C1(C)C
InChIInChI=1S/C20H28N2O2S/c1-11-7-12(2)18(13(3)8-11)22-19(25)21-17(24)10-15-9-16(14(4)23)20(15,5)6/h7-8,15-16H,9-10H2,1-6H3,(H2,21,22,24,25)/t15-,16-/m1/s1
InChIKeyQVBNSYIGXTYOSR-HZPDHXFCSA-N
XLogP4.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 54786405
2-(2-methylphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 26163745
1,3-bis(2,4,6-trimethylphenyl)thiourea
CID 2307469
2-(4-methoxyphenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 5162446
3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4629752
2-cyclopentyl-N-[(2,6-dimethylphenyl)carbamothioyl]acetamide
CID 54786283
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide
CID 823759
N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide
CID 19189257
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
2,2-dichloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]cyclopropane-1-carboxamide
CID 78775993
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589
2-(dimethylamino)-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 138400573

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide (CID 40560348) is 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide is CC(=O)[C@H]1C[C@H](CC(=O)NC(=S)Nc2c(C)cc(C)cc2C)C1(C)C.
What is the InChIKey of 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide?
The InChIKey is QVBNSYIGXTYOSR-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-11-7-12(2)18(13(3)8-11)22-19(25)21-17(24)10-15-9-16(14(4)23)20(15,5)6/h7-8,15-16H,9-10H2,1-6H3,(H2,21,22,24,25)/t15-,16-/m1/s1.
What are the key properties of 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide?
2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide has a molecular weight of 360.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 40560348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).