2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid

C19H18Cl2N2O4S — CID 3280424

IUPAC2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C19H18Cl2N2O4S/c1-2-3-8-27-13-6-4-11(5-7-13)17(24)23-19(28)22-16-14(18(25)26)9-12(20)10-15(16)21/h4-7,9-10H,2-3,8H2,1H3,(H,25,26)(H2,22,23,24,28)
InChIKeyIKFMLFKJPHGSHY-UHFFFAOYSA-N
MW441.34 g/mol
LogP5.00
Rot. Bonds7

About 2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid

2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid (PubChem CID 3280424) has the molecular formula C19H18Cl2N2O4S and a molecular weight of 441.34 g/mol. Its IUPAC name is 2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
PubChem CID3280424
Molecular FormulaC19H18Cl2N2O4S
Molecular Weight441.34 g/mol
Exact Mass440.04
IUPAC Name2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C19H18Cl2N2O4S/c1-2-3-8-27-13-6-4-11(5-7-13)17(24)23-19(28)22-16-14(18(25)26)9-12(20)10-15(16)21/h4-7,9-10H,2-3,8H2,1H3,(H,25,26)(H2,22,23,24,28)
InChIKeyIKFMLFKJPHGSHY-UHFFFAOYSA-N
XLogP5.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3280416
2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251566
2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3282679
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413
4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 2292033
3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3288762
3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid
CID 3280420
3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid
CID 960380
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
2-[(4-ethoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5198901
4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid
CID 91673612
3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3284584

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid?
The IUPAC name of 2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid (CID 3280424) is 2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid?
The canonical SMILES for 2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid is CCCCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid?
The InChIKey is IKFMLFKJPHGSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S/c1-2-3-8-27-13-6-4-11(5-7-13)17(24)23-19(28)22-16-14(18(25)26)9-12(20)10-15(16)21/h4-7,9-10H,2-3,8H2,1H3,(H,25,26)(H2,22,23,24,28).
What are the key properties of 2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid?
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid has a molecular weight of 441.34 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 3280424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).