3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

C20H21BrN2O4S — CID 17141980

IUPAC3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(OCC3CCCO3)c2)cc1Br
InChIInChI=1S/C20H21BrN2O4S/c1-25-18-8-7-13(10-17(18)21)19(24)23-20(28)22-14-4-2-5-15(11-14)27-12-16-6-3-9-26-16/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H2,22,23,24,28)
InChIKeyMQFFXFKUJKUQFD-UHFFFAOYSA-N
MW465.37 g/mol
LogP4.14
Rot. Bonds6

About 3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17141980) has the molecular formula C20H21BrN2O4S and a molecular weight of 465.37 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17141980
Molecular FormulaC20H21BrN2O4S
Molecular Weight465.37 g/mol
Exact Mass464.04
IUPAC Name3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(OCC3CCCO3)c2)cc1Br
InChIInChI=1S/C20H21BrN2O4S/c1-25-18-8-7-13(10-17(18)21)19(24)23-20(28)22-14-4-2-5-15(11-14)27-12-16-6-3-9-26-16/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H2,22,23,24,28)
InChIKeyMQFFXFKUJKUQFD-UHFFFAOYSA-N
XLogP4.14
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141903
3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958031
3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17142058
3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141909
3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17339775
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073119
5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17142035
N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17142027
methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
CID 17142000
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958021
3-bromo-N-(3-bromophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17252213

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (CID 17141980) is 3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(OCC3CCCO3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is MQFFXFKUJKUQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4S/c1-25-18-8-7-13(10-17(18)21)19(24)23-20(28)22-14-4-2-5-15(11-14)27-12-16-6-3-9-26-16/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H2,22,23,24,28).
What are the key properties of 3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 465.37 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17141980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).