S-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate

C21H26N2O2S — CID 56576978

IUPACS-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCC(C)Cc1ccc(CC(=O)Nc2ccccc2SC(=O)N(C)C)cc1
InChIInChI=1S/C21H26N2O2S/c1-15(2)13-16-9-11-17(12-10-16)14-20(24)22-18-7-5-6-8-19(18)26-21(25)23(3)4/h5-12,15H,13-14H2,1-4H3,(H,22,24)
InChIKeyYSKHQERTSISRSG-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.84
Rot. Bonds6

About S-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56576978) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is S-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56576978
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameS-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCC(C)Cc1ccc(CC(=O)Nc2ccccc2SC(=O)N(C)C)cc1
InChIInChI=1S/C21H26N2O2S/c1-15(2)13-16-9-11-17(12-10-16)14-20(24)22-18-7-5-6-8-19(18)26-21(25)23(3)4/h5-12,15H,13-14H2,1-4H3,(H,22,24)
InChIKeyYSKHQERTSISRSG-UHFFFAOYSA-N
XLogP4.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]benzamide
CID 78814473
S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56579704
S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56532762
2-[4-(2-methylpropyl)phenyl]-N-propan-2-ylacetamide
CID 78814712
2-[4-(2-methylpropyl)phenyl]-N-(1-phenylethyl)acetamide
CID 86249193
N-[2-[[2-(dimethylamino)acetyl]amino]phenyl]-2-phenylacetamide
CID 131931780
(2S)-N-(2-ethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228333
S-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 134007869
3-[3-hydroxybutyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide
CID 111496944
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
2-[4-(2-methylpropyl)phenyl]-N-propylacetamide
CID 78814444
N-methyl-N-(2-methylpropyl)-2-[4-(2-methylpropyl)phenyl]acetamide
CID 78853378

Frequently Asked Questions

What is the IUPAC name of S-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56576978) is S-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate is CC(C)Cc1ccc(CC(=O)Nc2ccccc2SC(=O)N(C)C)cc1.
What is the InChIKey of S-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is YSKHQERTSISRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-15(2)13-16-9-11-17(12-10-16)14-20(24)22-18-7-5-6-8-19(18)26-21(25)23(3)4/h5-12,15H,13-14H2,1-4H3,(H,22,24).
What are the key properties of S-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 370.52 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56576978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).