3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid

C17H14Cl2N2O5S — CID 22778973

IUPAC3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cc(Cl)c(OC)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2O5S/c1-25-13-4-3-8(16(23)24)7-12(13)20-17(27)21-15(22)9-5-10(18)14(26-2)11(19)6-9/h3-7H,1-2H3,(H,23,24)(H2,20,21,22,27)
InChIKeyPCGJRKJXHZNCJZ-UHFFFAOYSA-N
MW429.28 g/mol
LogP3.84
Rot. Bonds5

About 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid

3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid (PubChem CID 22778973) has the molecular formula C17H14Cl2N2O5S and a molecular weight of 429.28 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
PubChem CID22778973
Molecular FormulaC17H14Cl2N2O5S
Molecular Weight429.28 g/mol
Exact Mass428.00
IUPAC Name3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cc(Cl)c(OC)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2O5S/c1-25-13-4-3-8(16(23)24)7-12(13)20-17(27)21-15(22)9-5-10(18)14(26-2)11(19)6-9/h3-7H,1-2H3,(H,23,24)(H2,20,21,22,27)
InChIKeyPCGJRKJXHZNCJZ-UHFFFAOYSA-N
XLogP3.84
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 1328927
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28687195
3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 50849892
3-[(3-chloro-4-methoxybenzoyl)amino]-4-methoxybenzoic acid
CID 28673376
4-chloro-3-[(3,5-dichloro-4-methoxybenzoyl)amino]benzoic acid
CID 28673811
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28701519
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688499
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28687773
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid (CID 22778973) is 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cc(Cl)c(OC)c(Cl)c1.
What is the InChIKey of 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The InChIKey is PCGJRKJXHZNCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5S/c1-25-13-4-3-8(16(23)24)7-12(13)20-17(27)21-15(22)9-5-10(18)14(26-2)11(19)6-9/h3-7H,1-2H3,(H,23,24)(H2,20,21,22,27).
What are the key properties of 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid has a molecular weight of 429.28 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 22778973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).