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

C17H16Br2N2O2S — CID 17355765

IUPAC3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2Br)cc1Br
InChIInChI=1S/C17H16Br2N2O2S/c1-10(2)23-15-8-7-11(9-13(15)19)16(22)21-17(24)20-14-6-4-3-5-12(14)18/h3-10H,1-2H3,(H2,20,21,22,24)
InChIKeySBFDPRRJZQXIPY-UHFFFAOYSA-N
MW472.20 g/mol
LogP5.13
Rot. Bonds4

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

3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17355765) has the molecular formula C17H16Br2N2O2S and a molecular weight of 472.20 g/mol. Its IUPAC name is 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17355765
Molecular FormulaC17H16Br2N2O2S
Molecular Weight472.20 g/mol
Exact Mass469.93
IUPAC Name3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2Br)cc1Br
InChIInChI=1S/C17H16Br2N2O2S/c1-10(2)23-15-8-7-11(9-13(15)19)16(22)21-17(24)20-14-6-4-3-5-12(14)18/h3-10H,1-2H3,(H2,20,21,22,24)
InChIKeySBFDPRRJZQXIPY-UHFFFAOYSA-N
XLogP5.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.20
LogP ≤ 55.13
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-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 46760893
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
3-bromo-N-[[(2-bromobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356132
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28642963
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 3261819
3-bromo-4-propan-2-yloxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 17150992
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355660
3-bromo-4-methoxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 17150898
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 43887994
3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17235289

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide (CID 17355765) is 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2Br)cc1Br.
What is the InChIKey of 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is SBFDPRRJZQXIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O2S/c1-10(2)23-15-8-7-11(9-13(15)19)16(22)21-17(24)20-14-6-4-3-5-12(14)18/h3-10H,1-2H3,(H2,20,21,22,24).
What are the key properties of 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 472.20 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17355765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).