4-(dimethylamino)-3-isothiocyanatobenzoic acid

C10H10N2O2S — CID 124908658

IUPAC4-(dimethylamino)-3-isothiocyanatobenzoic acid
SMILESCN(C)c1ccc(C(=O)O)cc1N=C=S
InChIInChI=1S/C10H10N2O2S/c1-12(2)9-4-3-7(10(13)14)5-8(9)11-6-15/h3-5H,1-2H3,(H,13,14)
InChIKeySDAQLVRNDZXZJN-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.19
Rot. Bonds3

About 4-(dimethylamino)-3-isothiocyanatobenzoic acid

4-(dimethylamino)-3-isothiocyanatobenzoic acid (PubChem CID 124908658) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 4-(dimethylamino)-3-isothiocyanatobenzoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-3-isothiocyanatobenzoic acid
PubChem CID124908658
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name4-(dimethylamino)-3-isothiocyanatobenzoic acid
SMILESCN(C)c1ccc(C(=O)O)cc1N=C=S
InChIInChI=1S/C10H10N2O2S/c1-12(2)9-4-3-7(10(13)14)5-8(9)11-6-15/h3-5H,1-2H3,(H,13,14)
InChIKeySDAQLVRNDZXZJN-UHFFFAOYSA-N
XLogP2.19
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-5-isothiocyanatoterephthalic acid
CID 87453644
4-(dimethylamino)-3-hydroxybenzoic acid
CID 21481551
4-amino-3-(dimethylamino)benzoic acid
CID 82785522
4-(dimethylamino)-3-(dimethylsulfamoyl)benzoic acid
CID 99988945
1-(3-isothiocyanato-4-methoxyphenyl)ethanone
CID 124706052
3-(dimethylamino)-4-methoxybenzoic acid;hydrochloride
CID 53429691
4-hydroxy-3-isocyanatobenzoic acid
CID 169352068
4-[[4-(dimethylamino)phenyl]diazenyl]-3-nitrosobenzoic acid
CID 88907308
(2-isothiocyanato-4-methylphenyl)-phenylmethanone
CID 18975079
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
CID 62122006
3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-isothiocyanatobenzoic acid?
The IUPAC name of 4-(dimethylamino)-3-isothiocyanatobenzoic acid (CID 124908658) is 4-(dimethylamino)-3-isothiocyanatobenzoic acid.
What is the SMILES notation for 4-(dimethylamino)-3-isothiocyanatobenzoic acid?
The canonical SMILES for 4-(dimethylamino)-3-isothiocyanatobenzoic acid is CN(C)c1ccc(C(=O)O)cc1N=C=S.
What is the InChIKey of 4-(dimethylamino)-3-isothiocyanatobenzoic acid?
The InChIKey is SDAQLVRNDZXZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-12(2)9-4-3-7(10(13)14)5-8(9)11-6-15/h3-5H,1-2H3,(H,13,14).
What are the key properties of 4-(dimethylamino)-3-isothiocyanatobenzoic acid?
4-(dimethylamino)-3-isothiocyanatobenzoic acid has a molecular weight of 222.27 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-isothiocyanatobenzoic acid is sourced from PubChem (CID 124908658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).