3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide

C18H17BrClN3O2S — CID 3312197

IUPAC3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1cccc(Br)c1
InChIInChI=1S/C18H17BrClN3O2S/c19-13-4-1-3-12(11-13)17(24)22-18(26)21-15-6-2-5-14(20)16(15)23-7-9-25-10-8-23/h1-6,11H,7-10H2,(H2,21,22,24,26)
InChIKeyKGDWPLOHQAAPIJ-UHFFFAOYSA-N
MW454.78 g/mol
LogP4.07
Rot. Bonds3

About 3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide

3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide (PubChem CID 3312197) has the molecular formula C18H17BrClN3O2S and a molecular weight of 454.78 g/mol. Its IUPAC name is 3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
PubChem CID3312197
Molecular FormulaC18H17BrClN3O2S
Molecular Weight454.78 g/mol
Exact Mass452.99
IUPAC Name3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1cccc(Br)c1
InChIInChI=1S/C18H17BrClN3O2S/c19-13-4-1-3-12(11-13)17(24)22-18(26)21-15-6-2-5-14(20)16(15)23-7-9-25-10-8-23/h1-6,11H,7-10H2,(H2,21,22,24,26)
InChIKeyKGDWPLOHQAAPIJ-UHFFFAOYSA-N
XLogP4.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.78
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
CID 3506525
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17098480
3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide
CID 3384413
3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17091987
3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1276210
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 4032588
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4566183
3,4-dichloro-N-(3-chloro-2-morpholin-4-ylphenyl)benzamide
CID 3478748
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 5252779
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17114167

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide (CID 3312197) is 3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The InChIKey is KGDWPLOHQAAPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O2S/c19-13-4-1-3-12(11-13)17(24)22-18(26)21-15-6-2-5-14(20)16(15)23-7-9-25-10-8-23/h1-6,11H,7-10H2,(H2,21,22,24,26).
What are the key properties of 3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide?
3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide has a molecular weight of 454.78 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3312197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).