sodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate

C16H18NNaO3S — CID 173418210

IUPACsodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate
SMILESCc1ccc(C(=S)c2cccc(C(N)C(=O)O)c2)cc1.O.[H-].[Na+]
InChIInChI=1S/C16H15NO2S.Na.H2O.H/c1-10-5-7-11(8-6-10)15(20)13-4-2-3-12(9-13)14(17)16(18)19;;;/h2-9,14H,17H2,1H3,(H,18,19);;1H2;/q;+1;;-1
InChIKeyXJIRSBKEEYCTIO-UHFFFAOYSA-N
MW327.38 g/mol
LogP-0.86
Rot. Bonds4

About sodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate

sodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate (PubChem CID 173418210) has the molecular formula C16H18NNaO3S and a molecular weight of 327.38 g/mol. Its IUPAC name is sodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate.

Molecular Properties

Compound Namesodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate
PubChem CID173418210
Molecular FormulaC16H18NNaO3S
Molecular Weight327.38 g/mol
Exact Mass327.09
IUPAC Namesodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate
SMILESCc1ccc(C(=S)c2cccc(C(N)C(=O)O)c2)cc1.O.[H-].[Na+]
InChIInChI=1S/C16H15NO2S.Na.H2O.H/c1-10-5-7-11(8-6-10)15(20)13-4-2-3-12(9-13)14(17)16(18)19;;;/h2-9,14H,17H2,1H3,(H,18,19);;1H2;/q;+1;;-1
InChIKeyXJIRSBKEEYCTIO-UHFFFAOYSA-N
XLogP-0.86
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(3-methylphenyl)acetic acid;hydrochloride
CID 24730259
[4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone
CID 151070047
sodium;(2S)-2-amino-2-phenylacetic acid;carbanide
CID 175955614
(2R)-2-amino-2-(3-bromophenyl)acetic acid
CID 7033009
2-amino-2-phenylacetic acid;benzene
CID 18446848
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
2-amino-2-[3-(cyanomethyl)phenyl]acetic acid
CID 55272287
(2R)-2-amino-2-(3-chlorophenyl)acetic acid;hydrochloride
CID 91800311
2-amino-2-[3-(2-hydroxypropan-2-yl)phenyl]acetic acid
CID 117115033
CID 172809734
CID 172809734
(2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 99774987
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210

Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate?
The IUPAC name of sodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate (CID 173418210) is sodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate.
What is the SMILES notation for sodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate?
The canonical SMILES for sodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate is Cc1ccc(C(=S)c2cccc(C(N)C(=O)O)c2)cc1.O.[H-].[Na+].
What is the InChIKey of sodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate?
The InChIKey is XJIRSBKEEYCTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S.Na.H2O.H/c1-10-5-7-11(8-6-10)15(20)13-4-2-3-12(9-13)14(17)16(18)19;;;/h2-9,14H,17H2,1H3,(H,18,19);;1H2;/q;+1;;-1.
What are the key properties of sodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate?
sodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate has a molecular weight of 327.38 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate is sourced from PubChem (CID 173418210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).