2-(benzenecarbonothioylamino)acetic acid

C9H9NO2S — CID 6917445

IUPAC2-(benzenecarbonothioylamino)acetic acid
SMILESO=C(O)CNC(=S)c1ccccc1
InChIInChI=1S/C9H9NO2S/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
InChIKeyWMSSBLAAUOSDQG-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.04
Rot. Bonds3

About 2-(benzenecarbonothioylamino)acetic acid

2-(benzenecarbonothioylamino)acetic acid (PubChem CID 6917445) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-(benzenecarbonothioylamino)acetic acid.

Molecular Properties

Compound Name2-(benzenecarbonothioylamino)acetic acid
PubChem CID6917445
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2-(benzenecarbonothioylamino)acetic acid
SMILESO=C(O)CNC(=S)c1ccccc1
InChIInChI=1S/C9H9NO2S/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
InChIKeyWMSSBLAAUOSDQG-UHFFFAOYSA-N
XLogP1.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzylamino)acetic acid
CID 86965
N-Benzylaminodiacetic acid
CID 77606
N-{[cyclohexyl(4-fluorobenzyl)amino]carbonothioyl}glycine
CID 3340792
N-(2-hydroxyethyl)benzenecarbothioamide
CID 2731056
N-Benzylglycine Hydrochloride
CID 2756624
N-Benzylglycine ethyl ester
CID 80908
N-{[cyclohexyl(2-fluorobenzyl)amino]carbonothioyl}glycine
CID 4219033
N-((((2-Fluorophenyl)methyl)(phenylmethyl)amino)thioxomethyl)glycine
CID 4661982
(S)2-Benzylamino-3-mercapto-propionic acid
CID 11052950
2-Benzylamino-3-mercapto-propionic acid
CID 15366953
2-(Phenethylamino)acetic acid
CID 242245
Methyl 2-(benzylamino)acetate
CID 422659

Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarbonothioylamino)acetic acid?
The IUPAC name of 2-(benzenecarbonothioylamino)acetic acid (CID 6917445) is 2-(benzenecarbonothioylamino)acetic acid.
What is the SMILES notation for 2-(benzenecarbonothioylamino)acetic acid?
The canonical SMILES for 2-(benzenecarbonothioylamino)acetic acid is O=C(O)CNC(=S)c1ccccc1.
What is the InChIKey of 2-(benzenecarbonothioylamino)acetic acid?
The InChIKey is WMSSBLAAUOSDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12).
What are the key properties of 2-(benzenecarbonothioylamino)acetic acid?
2-(benzenecarbonothioylamino)acetic acid has a molecular weight of 195.24 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarbonothioylamino)acetic acid is sourced from PubChem (CID 6917445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).