methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate

C17H13Cl2N3O4S — CID 17178688

IUPACmethyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H13Cl2N3O4S/c1-26-16(25)10-4-2-9(3-5-10)14(23)20-17(27)22-21-15(24)12-7-6-11(18)8-13(12)19/h2-8H,1H3,(H,21,24)(H2,20,22,23,27)
InChIKeyAHWNTGJRJSLVAO-UHFFFAOYSA-N
MW426.28 g/mol
LogP2.73
Rot. Bonds3

About methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate

methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate (PubChem CID 17178688) has the molecular formula C17H13Cl2N3O4S and a molecular weight of 426.28 g/mol. Its IUPAC name is methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate
PubChem CID17178688
Molecular FormulaC17H13Cl2N3O4S
Molecular Weight426.28 g/mol
Exact Mass425.00
IUPAC Namemethyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H13Cl2N3O4S/c1-26-16(25)10-4-2-9(3-5-10)14(23)20-17(27)22-21-15(24)12-7-6-11(18)8-13(12)19/h2-8H,1H3,(H,21,24)(H2,20,22,23,27)
InChIKeyAHWNTGJRJSLVAO-UHFFFAOYSA-N
XLogP2.73
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]benzamide
CID 3504913
2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3508977
3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4956187
ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932741
2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4636694
N-[(2,4-dichlorobenzoyl)amino]carbamodithioate
CID 135747047
5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357668
2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide
CID 4937082
N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4500273
methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178749
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
2,4-dichloro-N'-(4-propan-2-yloxybenzoyl)benzohydrazide
CID 4952081

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate (CID 17178688) is methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate?
The InChIKey is AHWNTGJRJSLVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O4S/c1-26-16(25)10-4-2-9(3-5-10)14(23)20-17(27)22-21-15(24)12-7-6-11(18)8-13(12)19/h2-8H,1H3,(H,21,24)(H2,20,22,23,27).
What are the key properties of methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate?
methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate has a molecular weight of 426.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).