3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid

C19H18Cl2N2O4S — CID 3280420

IUPAC3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C19H18Cl2N2O4S/c1-10(2)9-27-13-5-3-4-11(6-13)17(24)23-19(28)22-16-14(18(25)26)7-12(20)8-15(16)21/h3-8,10H,9H2,1-2H3,(H,25,26)(H2,22,23,24,28)
InChIKeyAJCKUBUMNCYYFV-UHFFFAOYSA-N
MW441.34 g/mol
LogP4.85
Rot. Bonds6

About 3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid

3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid (PubChem CID 3280420) has the molecular formula C19H18Cl2N2O4S and a molecular weight of 441.34 g/mol. Its IUPAC name is 3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid
PubChem CID3280420
Molecular FormulaC19H18Cl2N2O4S
Molecular Weight441.34 g/mol
Exact Mass440.04
IUPAC Name3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C19H18Cl2N2O4S/c1-10(2)9-27-13-5-3-4-11(6-13)17(24)23-19(28)22-16-14(18(25)26)7-12(20)8-15(16)21/h3-8,10H,9H2,1-2H3,(H,25,26)(H2,22,23,24,28)
InChIKeyAJCKUBUMNCYYFV-UHFFFAOYSA-N
XLogP4.85
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3280416
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140531
3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3284584
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
CID 17140529
2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3282679
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide
CID 17161995

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid (CID 3280420) is 3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid is CC(C)COc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)c1.
What is the InChIKey of 3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid?
The InChIKey is AJCKUBUMNCYYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S/c1-10(2)9-27-13-5-3-4-11(6-13)17(24)23-19(28)22-16-14(18(25)26)7-12(20)8-15(16)21/h3-8,10H,9H2,1-2H3,(H,25,26)(H2,22,23,24,28).
What are the key properties of 3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid?
3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid has a molecular weight of 441.34 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 3280420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).