2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid

C21H24N2O3S — CID 22763612

IUPAC2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid
SMILESCCN(CC)c1ccc(C(=S)c2ccccc2C(=O)O)c(C(=O)N(C)C)c1
InChIInChI=1S/C21H24N2O3S/c1-5-23(6-2)14-11-12-16(18(13-14)20(24)22(3)4)19(27)15-9-7-8-10-17(15)21(25)26/h7-13H,5-6H2,1-4H3,(H,25,26)
InChIKeyBKTLABAGPJLGPW-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.70
Rot. Bonds7

About 2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid

2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid (PubChem CID 22763612) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid
PubChem CID22763612
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid
SMILESCCN(CC)c1ccc(C(=S)c2ccccc2C(=O)O)c(C(=O)N(C)C)c1
InChIInChI=1S/C21H24N2O3S/c1-5-23(6-2)14-11-12-16(18(13-14)20(24)22(3)4)19(27)15-9-7-8-10-17(15)21(25)26/h7-13H,5-6H2,1-4H3,(H,25,26)
InChIKeyBKTLABAGPJLGPW-UHFFFAOYSA-N
XLogP3.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid?
The IUPAC name of 2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid (CID 22763612) is 2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid.
What is the SMILES notation for 2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid?
The canonical SMILES for 2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid is CCN(CC)c1ccc(C(=S)c2ccccc2C(=O)O)c(C(=O)N(C)C)c1.
What is the InChIKey of 2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid?
The InChIKey is BKTLABAGPJLGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-5-23(6-2)14-11-12-16(18(13-14)20(24)22(3)4)19(27)15-9-7-8-10-17(15)21(25)26/h7-13H,5-6H2,1-4H3,(H,25,26).
What are the key properties of 2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid?
2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid has a molecular weight of 384.50 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid is sourced from PubChem (CID 22763612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).