3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide

C18H18BrN3O2S — CID 1276210

IUPAC3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc(Br)c1
InChIInChI=1S/C18H18BrN3O2S/c19-14-3-1-2-13(12-14)17(23)21-18(25)20-15-4-6-16(7-5-15)22-8-10-24-11-9-22/h1-7,12H,8-11H2,(H2,20,21,23,25)
InChIKeyXGHDPRLVVJZZFD-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.41
Rot. Bonds3

About 3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide

3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide (PubChem CID 1276210) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
PubChem CID1276210
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc(Br)c1
InChIInChI=1S/C18H18BrN3O2S/c19-14-3-1-2-13(12-14)17(23)21-18(25)20-15-4-6-16(7-5-15)22-8-10-24-11-9-22/h1-7,12H,8-11H2,(H2,20,21,23,25)
InChIKeyXGHDPRLVVJZZFD-UHFFFAOYSA-N
XLogP3.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318228
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366
3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3312197
3-bromo-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362330
3-bromo-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791692
3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1421804
3-bromo-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 110405123
N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 732498
3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791483
5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide
CID 54860084
3-bromo-N-(3-chloro-4-morpholin-4-ylphenyl)benzamide
CID 1114261
3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3732443

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide (CID 1276210) is 3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The InChIKey is XGHDPRLVVJZZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c19-14-3-1-2-13(12-14)17(23)21-18(25)20-15-4-6-16(7-5-15)22-8-10-24-11-9-22/h1-7,12H,8-11H2,(H2,20,21,23,25).
What are the key properties of 3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide has a molecular weight of 420.33 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1276210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).