5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide

C18H18BrN3O3S — CID 26161049

IUPAC5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(N)=O)c1
InChIInChI=1S/C18H18BrN3O3S/c1-2-8-25-15-7-6-12(19)10-14(15)17(24)22-18(26)21-13-5-3-4-11(9-13)16(20)23/h3-7,9-10H,2,8H2,1H3,(H2,20,23)(H2,21,22,24,26)
InChIKeyMLTVJFIUZOBQQK-UHFFFAOYSA-N
MW436.33 g/mol
LogP3.46
Rot. Bonds6

About 5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide

5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide (PubChem CID 26161049) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is 5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
PubChem CID26161049
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC Name5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(N)=O)c1
InChIInChI=1S/C18H18BrN3O3S/c1-2-8-25-15-7-6-12(19)10-14(15)17(24)22-18(26)21-13-5-3-4-11(9-13)16(20)23/h3-7,9-10H,2,8H2,1H3,(H2,20,23)(H2,21,22,24,26)
InChIKeyMLTVJFIUZOBQQK-UHFFFAOYSA-N
XLogP3.46
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351970
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 43887166
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-N-[[3-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17194930
5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 43887376
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide (CID 26161049) is 5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(N)=O)c1.
What is the InChIKey of 5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide?
The InChIKey is MLTVJFIUZOBQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-2-8-25-15-7-6-12(19)10-14(15)17(24)22-18(26)21-13-5-3-4-11(9-13)16(20)23/h3-7,9-10H,2,8H2,1H3,(H2,20,23)(H2,21,22,24,26).
What are the key properties of 5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide?
5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide has a molecular weight of 436.33 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 26161049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).