2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid

C17H17NO2S2 — CID 135052703

IUPAC2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid
SMILESCN(C)c1ccc(C(=S)SC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO2S2/c1-18(2)14-10-8-13(9-11-14)17(21)22-15(16(19)20)12-6-4-3-5-7-12/h3-11,15H,1-2H3,(H,19,20)
InChIKeyCQNLAOBXXPDAFE-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.99
Rot. Bonds5

About 2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid

2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid (PubChem CID 135052703) has the molecular formula C17H17NO2S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid
PubChem CID135052703
Molecular FormulaC17H17NO2S2
Molecular Weight331.46 g/mol
Exact Mass331.07
IUPAC Name2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid
SMILESCN(C)c1ccc(C(=S)SC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO2S2/c1-18(2)14-10-8-13(9-11-14)17(21)22-15(16(19)20)12-6-4-3-5-7-12/h3-11,15H,1-2H3,(H,19,20)
InChIKeyCQNLAOBXXPDAFE-UHFFFAOYSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, 4-piperidinophenyl-
CID 38363
4-N,N-dimethylaminophenylacetic acid
CID 152203
7-[4-[[4-(Dimethylamino)phenyl]methyl]phenyl]heptanoic acid
CID 15667439
2-(3-Fluoro-4-hydroxy-phenyl)-3-(5-fluoro-2-methyl-phenyl)-thiazolidin-4-one
CID 130385715
4-((3-Methyl-4-phenyl-2(3H)-thiazolylidene)amino)benzeneacetic acid
CID 3051958
(4-{4-Oxo-5-[1-phenyl-meth-(Z)-ylidene]-2-thioxo-thiazolidin-3-yl}-phenyl)-acetic acid
CID 18839120
(4-{[(Phenylsulfanyl)acetyl]amino}phenyl)acetic acid
CID 3769459
N,N,N-Trimethyl(4-carboxymethyl)anilinium iodide
CID 171384881
2-[4-(Dibenzylamino)phenyl]acetic acid
CID 11186581
2,2-Bis[4-(dimethylamino)phenyl]acetic acid
CID 15373870
[4-(Diethylamino)phenyl]acetic acid
CID 15571459
p-Di-isopropylaminophenylacetic acid
CID 20466105

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid (CID 135052703) is 2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid is CN(C)c1ccc(C(=S)SC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid?
The InChIKey is CQNLAOBXXPDAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S2/c1-18(2)14-10-8-13(9-11-14)17(21)22-15(16(19)20)12-6-4-3-5-7-12/h3-11,15H,1-2H3,(H,19,20).
What are the key properties of 2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid?
2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid has a molecular weight of 331.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 135052703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).