3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide

C24H23BrN2O4S — CID 54781616

IUPAC3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1OC
InChIInChI=1S/C24H23BrN2O4S/c1-29-21-11-9-18(15-22(21)30-2)26-24(32)27-23(28)17-8-10-20(19(25)14-17)31-13-12-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H2,26,27,28,32)
InChIKeyFWNXXRHUNYWFST-UHFFFAOYSA-N
MW515.43 g/mol
LogP5.21
Rot. Bonds8

About 3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide

3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 54781616) has the molecular formula C24H23BrN2O4S and a molecular weight of 515.43 g/mol. Its IUPAC name is 3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID54781616
Molecular FormulaC24H23BrN2O4S
Molecular Weight515.43 g/mol
Exact Mass514.06
IUPAC Name3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1OC
InChIInChI=1S/C24H23BrN2O4S/c1-29-21-11-9-18(15-22(21)30-2)26-24(32)27-23(28)17-8-10-20(19(25)14-17)31-13-12-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H2,26,27,28,32)
InChIKeyFWNXXRHUNYWFST-UHFFFAOYSA-N
XLogP5.21
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.43
LogP ≤ 55.21
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-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17202797
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17073123
propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate
CID 17072971
3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073180
3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086254
3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17229967
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086892
3-bromo-4-(2-methoxyethoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235893
3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17161987
3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 1255847

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 54781616) is 3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide is COc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1OC.
What is the InChIKey of 3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is FWNXXRHUNYWFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O4S/c1-29-21-11-9-18(15-22(21)30-2)26-24(32)27-23(28)17-8-10-20(19(25)14-17)31-13-12-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H2,26,27,28,32).
What are the key properties of 3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 515.43 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 54781616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).