3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide

C17H16BrClN2O2S — CID 17355660

IUPAC3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2)cc1Br
InChIInChI=1S/C17H16BrClN2O2S/c1-10(2)23-15-7-6-11(8-14(15)18)16(22)21-17(24)20-13-5-3-4-12(19)9-13/h3-10H,1-2H3,(H2,20,21,22,24)
InChIKeyDKMQZKKBMVWCCI-UHFFFAOYSA-N
MW427.75 g/mol
LogP5.02
Rot. Bonds4

About 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide

3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17355660) has the molecular formula C17H16BrClN2O2S and a molecular weight of 427.75 g/mol. Its IUPAC name is 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17355660
Molecular FormulaC17H16BrClN2O2S
Molecular Weight427.75 g/mol
Exact Mass425.98
IUPAC Name3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2)cc1Br
InChIInChI=1S/C17H16BrClN2O2S/c1-10(2)23-15-7-6-11(8-14(15)18)16(22)21-17(24)20-13-5-3-4-12(19)9-13/h3-10H,1-2H3,(H2,20,21,22,24)
InChIKeyDKMQZKKBMVWCCI-UHFFFAOYSA-N
XLogP5.02
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.75
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17232146
3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17170046
3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28642963
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide
CID 3376205
3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17095240
3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154927
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355765
3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17235289
N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 883458
3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 43887994
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide (CID 17355660) is 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is DKMQZKKBMVWCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O2S/c1-10(2)23-15-7-6-11(8-14(15)18)16(22)21-17(24)20-13-5-3-4-12(19)9-13/h3-10H,1-2H3,(H2,20,21,22,24).
What are the key properties of 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 427.75 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17355660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).