2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid

C11H13NO2S2 — CID 4104670

IUPAC2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid
SMILESCCSC(=S)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C11H13NO2S2/c1-2-16-11(15)12-9(10(13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)(H,13,14)
InChIKeyWKVRVEHQWVUECN-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.44
Rot. Bonds4

About 2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid

2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid (PubChem CID 4104670) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid
PubChem CID4104670
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid
SMILESCCSC(=S)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C11H13NO2S2/c1-2-16-11(15)12-9(10(13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)(H,13,14)
InChIKeyWKVRVEHQWVUECN-UHFFFAOYSA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.44
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

ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
2-(2-methylbutan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 61187307
(2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 113363099
(2R)-2-(3-methylpentan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 61465982
(2R)-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-2-phenylacetic acid
CID 61203429
(2S)-2-(2-methylbutylcarbamoylamino)-2-phenylacetic acid
CID 104899033
(2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid
CID 119372714
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
(2R)-2-phenyl-2-(3-phenylpentanoylamino)acetic acid
CID 119368014
2-(5-methylhexan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 63927354
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
CID 43183450

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid?
The IUPAC name of 2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid (CID 4104670) is 2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid.
What is the SMILES notation for 2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid?
The canonical SMILES for 2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid is CCSC(=S)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid?
The InChIKey is WKVRVEHQWVUECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-2-16-11(15)12-9(10(13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid?
2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid has a molecular weight of 255.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid is sourced from PubChem (CID 4104670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).