S-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate

C13H18N2O2S — CID 167100980

IUPACS-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate
SMILESCC(C)CNC(=O)NCC(=O)Sc1ccccc1
InChIInChI=1S/C13H18N2O2S/c1-10(2)8-14-13(17)15-9-12(16)18-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,14,15,17)
InChIKeyXZSKJHQOHVQPII-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.26
Rot. Bonds5

About S-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate

S-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate (PubChem CID 167100980) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is S-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate.

Molecular Properties

Compound NameS-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate
PubChem CID167100980
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameS-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate
SMILESCC(C)CNC(=O)NCC(=O)Sc1ccccc1
InChIInChI=1S/C13H18N2O2S/c1-10(2)8-14-13(17)15-9-12(16)18-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,14,15,17)
InChIKeyXZSKJHQOHVQPII-UHFFFAOYSA-N
XLogP2.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.26
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

methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate
CID 174894322
S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate
CID 162410967
N-(2-methylpropylcarbamoyl)-2-(2-phenylsulfanylanilino)acetamide
CID 24583270
1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea
CID 111508832
4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid
CID 122004197
2-[[(1S)-2-methyl-1-phenylpropyl]amino]-N-(2-methylpropylcarbamoyl)acetamide
CID 9132325
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(2-methylpropyl)urea
CID 111119518
2-anilino-N-(2-methylpropyl)acetamide
CID 28565172
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821233
1-(4-hydroxy-2-methylpentyl)-3-(2-phenylsulfanylpropyl)urea
CID 111508843
N-[[3-[(2-methylpropylcarbamoylamino)methyl]phenyl]methyl]-2-phenylacetamide
CID 23826181
2-benzylsulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 2647854

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate?
The IUPAC name of S-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate (CID 167100980) is S-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate.
What is the SMILES notation for S-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate?
The canonical SMILES for S-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate is CC(C)CNC(=O)NCC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate?
The InChIKey is XZSKJHQOHVQPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10(2)8-14-13(17)15-9-12(16)18-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,14,15,17).
What are the key properties of S-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate?
S-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate has a molecular weight of 266.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-(2-methylpropylcarbamoylamino)ethanethioate is sourced from PubChem (CID 167100980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).