3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide

C23H27BrN2O2S — CID 17073042

IUPAC3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCN(C(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1)C1CCCCC1
InChIInChI=1S/C23H27BrN2O2S/c1-26(19-10-6-3-7-11-19)23(29)25-22(27)18-12-13-21(20(24)16-18)28-15-14-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16,19H,3,6-7,10-11,14-15H2,1H3,(H,25,27,29)
InChIKeyDAMQAQCCTKAVBL-UHFFFAOYSA-N
MW475.45 g/mol
LogP5.35
Rot. Bonds6

About 3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide

3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17073042) has the molecular formula C23H27BrN2O2S and a molecular weight of 475.45 g/mol. Its IUPAC name is 3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID17073042
Molecular FormulaC23H27BrN2O2S
Molecular Weight475.45 g/mol
Exact Mass474.10
IUPAC Name3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCN(C(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1)C1CCCCC1
InChIInChI=1S/C23H27BrN2O2S/c1-26(19-10-6-3-7-11-19)23(29)25-22(27)18-12-13-21(20(24)16-18)28-15-14-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16,19H,3,6-7,10-11,14-15H2,1H3,(H,25,27,29)
InChIKeyDAMQAQCCTKAVBL-UHFFFAOYSA-N
XLogP5.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide
CID 17072930
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073185
3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17161987
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 54789741
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073139
3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17073002
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide
CID 17174814
3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 54790489
3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17113403
3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343078

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17073042) is 3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide is CN(C(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1)C1CCCCC1.
What is the InChIKey of 3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is DAMQAQCCTKAVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O2S/c1-26(19-10-6-3-7-11-19)23(29)25-22(27)18-12-13-21(20(24)16-18)28-15-14-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16,19H,3,6-7,10-11,14-15H2,1H3,(H,25,27,29).
What are the key properties of 3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 475.45 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17073042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).