S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate

C20H24N2O2S — CID 57285811

IUPACS-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate
SMILESCC(C)(C)NC(=O)Cc1cccc(NC(=O)SCc2ccccc2)c1
InChIInChI=1S/C20H24N2O2S/c1-20(2,3)22-18(23)13-16-10-7-11-17(12-16)21-19(24)25-14-15-8-5-4-6-9-15/h4-12H,13-14H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyKSXJUNOZPISQPM-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.61
Rot. Bonds5

About S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate

S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate (PubChem CID 57285811) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate.

Molecular Properties

Compound NameS-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate
PubChem CID57285811
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameS-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate
SMILESCC(C)(C)NC(=O)Cc1cccc(NC(=O)SCc2ccccc2)c1
InChIInChI=1S/C20H24N2O2S/c1-20(2,3)22-18(23)13-16-10-7-11-17(12-16)21-19(24)25-14-15-8-5-4-6-9-15/h4-12H,13-14H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyKSXJUNOZPISQPM-UHFFFAOYSA-N
XLogP4.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-benzyl N-phenylcarbamothioate
CID 11459176
N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]-2-methylpropanamide
CID 57199320
N-tert-butyl-2-(3-hydroxyphenyl)acetamide
CID 61399885
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid
CID 134128446
2-(3-methylphenyl)-N-phenylacetamide
CID 6470005
2,2-dimethyl-N-[3-[(2-phenylacetyl)amino]phenyl]butanamide
CID 160938577
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
S-[[3-(propanoylamino)phenyl]methyl] ethanethioate
CID 58860370
1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea
CID 95975369
N-tert-butyl-3,5-bis[(2-phenylacetyl)amino]benzamide
CID 1370326
3-[[2-(3-methylphenyl)acetyl]amino]benzoic acid
CID 17127022

Frequently Asked Questions

What is the IUPAC name of S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate?
The IUPAC name of S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate (CID 57285811) is S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate.
What is the SMILES notation for S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate?
The canonical SMILES for S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate is CC(C)(C)NC(=O)Cc1cccc(NC(=O)SCc2ccccc2)c1.
What is the InChIKey of S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate?
The InChIKey is KSXJUNOZPISQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-20(2,3)22-18(23)13-16-10-7-11-17(12-16)21-19(24)25-14-15-8-5-4-6-9-15/h4-12H,13-14H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate?
S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate has a molecular weight of 356.49 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate is sourced from PubChem (CID 57285811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).