2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid

C18H19NO2S — CID 57125787

IUPAC2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid
SMILESCC(C)c1ccc(C(=S)c2cccc(CC(=O)O)c2N)cc1
InChIInChI=1S/C18H19NO2S/c1-11(2)12-6-8-13(9-7-12)18(22)15-5-3-4-14(17(15)19)10-16(20)21/h3-9,11H,10,19H2,1-2H3,(H,20,21)
InChIKeyWTAVIJFDXHKGJW-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.79
Rot. Bonds5

About 2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid

2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid (PubChem CID 57125787) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid
PubChem CID57125787
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid
SMILESCC(C)c1ccc(C(=S)c2cccc(CC(=O)O)c2N)cc1
InChIInChI=1S/C18H19NO2S/c1-11(2)12-6-8-13(9-7-12)18(22)15-5-3-4-14(17(15)19)10-16(20)21/h3-9,11H,10,19H2,1-2H3,(H,20,21)
InChIKeyWTAVIJFDXHKGJW-UHFFFAOYSA-N
XLogP3.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid?
The IUPAC name of 2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid (CID 57125787) is 2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid is CC(C)c1ccc(C(=S)c2cccc(CC(=O)O)c2N)cc1.
What is the InChIKey of 2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid?
The InChIKey is WTAVIJFDXHKGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-11(2)12-6-8-13(9-7-12)18(22)15-5-3-4-14(17(15)19)10-16(20)21/h3-9,11H,10,19H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid?
2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid has a molecular weight of 313.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(4-propan-2-ylbenzenecarbothioyl)phenyl]acetic acid is sourced from PubChem (CID 57125787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).