3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide

C21H25BrN2O4S — CID 17079943

IUPAC3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCC(C)C)c2)cc1Br
InChIInChI=1S/C21H25BrN2O4S/c1-14(2)13-28-17-6-4-5-16(12-17)23-21(29)24-20(25)15-7-8-19(18(22)11-15)27-10-9-26-3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H2,23,24,25,29)
InChIKeyDZDAXGZSCUSISW-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.64
Rot. Bonds9

About 3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide

3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17079943) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
PubChem CID17079943
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCC(C)C)c2)cc1Br
InChIInChI=1S/C21H25BrN2O4S/c1-14(2)13-28-17-6-4-5-16(12-17)23-21(29)24-20(25)15-7-8-19(18(22)11-15)27-10-9-26-3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H2,23,24,25,29)
InChIKeyDZDAXGZSCUSISW-UHFFFAOYSA-N
XLogP4.64
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154927
3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17170046
3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133428
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197760
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17235195
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235888

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide (CID 17079943) is 3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide is COCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCC(C)C)c2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is DZDAXGZSCUSISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-14(2)13-28-17-6-4-5-16(12-17)23-21(29)24-20(25)15-7-8-19(18(22)11-15)27-10-9-26-3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H2,23,24,25,29).
What are the key properties of 3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide?
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 481.41 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17079943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).