3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide

C23H26BrN3O2S — CID 4929540

IUPAC3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NC2CCCCC2)cc1Br
InChIInChI=1S/C23H26BrN3O2S/c1-15-12-13-16(14-19(15)24)21(28)26-23(30)27(2)20-11-7-6-10-18(20)22(29)25-17-8-4-3-5-9-17/h6-7,10-14,17H,3-5,8-9H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyIYQMRGWTQSSPBH-UHFFFAOYSA-N
MW488.45 g/mol
LogP4.97
Rot. Bonds4

About 3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide

3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide (PubChem CID 4929540) has the molecular formula C23H26BrN3O2S and a molecular weight of 488.45 g/mol. Its IUPAC name is 3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide
PubChem CID4929540
Molecular FormulaC23H26BrN3O2S
Molecular Weight488.45 g/mol
Exact Mass487.09
IUPAC Name3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NC2CCCCC2)cc1Br
InChIInChI=1S/C23H26BrN3O2S/c1-15-12-13-16(14-19(15)24)21(28)26-23(30)27(2)20-11-7-6-10-18(20)22(29)25-17-8-4-3-5-9-17/h6-7,10-14,17H,3-5,8-9H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyIYQMRGWTQSSPBH-UHFFFAOYSA-N
XLogP4.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.97
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

N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide
CID 4929534
N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide
CID 4929502
N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide
CID 4938945
N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide
CID 4935816
N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide
CID 6233422
N-cyclohexyl-2-[(4-methoxybenzoyl)-methylamino]benzamide
CID 4779078
2-[[2-(4-bromophenoxy)acetyl]-methylamino]-N-cyclohexylbenzamide
CID 4929352
3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343078
4-bromo-N-cyclopentyl-3-methylbenzamide
CID 46738751
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352265
3-bromo-4-chloro-N-cycloheptylbenzamide
CID 107999241
3-bromo-4-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 81476356

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide (CID 4929540) is 3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NC2CCCCC2)cc1Br.
What is the InChIKey of 3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide?
The InChIKey is IYQMRGWTQSSPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2S/c1-15-12-13-16(14-19(15)24)21(28)26-23(30)27(2)20-11-7-6-10-18(20)22(29)25-17-8-4-3-5-9-17/h6-7,10-14,17H,3-5,8-9H2,1-2H3,(H,25,29)(H,26,28,30).
What are the key properties of 3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide?
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide has a molecular weight of 488.45 g/mol, XLogP of 4.97, 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-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 4929540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).