methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate

C20H19Cl2N3O4S — CID 17336341

IUPACmethyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C20H19Cl2N3O4S/c1-28-19(27)13-3-5-17(25-6-8-29-9-7-25)16(11-13)23-20(30)24-18(26)12-2-4-14(21)15(22)10-12/h2-5,10-11H,6-9H2,1H3,(H2,23,24,26,30)
InChIKeyFRNRGQDBMOGEGA-UHFFFAOYSA-N
MW468.36 g/mol
LogP3.74
Rot. Bonds4

About methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate

methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate (PubChem CID 17336341) has the molecular formula C20H19Cl2N3O4S and a molecular weight of 468.36 g/mol. Its IUPAC name is methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
PubChem CID17336341
Molecular FormulaC20H19Cl2N3O4S
Molecular Weight468.36 g/mol
Exact Mass467.05
IUPAC Namemethyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C20H19Cl2N3O4S/c1-28-19(27)13-3-5-17(25-6-8-29-9-7-25)16(11-13)23-20(30)24-18(26)12-2-4-14(21)15(22)10-12/h2-5,10-11H,6-9H2,1H3,(H2,23,24,26,30)
InChIKeyFRNRGQDBMOGEGA-UHFFFAOYSA-N
XLogP3.74
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1278265
methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336384
methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17336444
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)amino]-4-morpholin-4-ylbenzoate
CID 17336629
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17335685
methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336542
methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
CID 17336538
methyl 4-chloro-3-morpholin-4-ylbenzoate
CID 7148400
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide
CID 3297915
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 3956837
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688204

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate?
The IUPAC name of methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate (CID 17336341) is methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate is COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate?
The InChIKey is FRNRGQDBMOGEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4S/c1-28-19(27)13-3-5-17(25-6-8-29-9-7-25)16(11-13)23-20(30)24-18(26)12-2-4-14(21)15(22)10-12/h2-5,10-11H,6-9H2,1H3,(H2,23,24,26,30).
What are the key properties of methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate?
methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate has a molecular weight of 468.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate is sourced from PubChem (CID 17336341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).