2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide

C22H25BrN2O2S — CID 17137849

IUPAC2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(OCCC2CCCCC2)cc1)c1ccccc1Br
InChIInChI=1S/C22H25BrN2O2S/c23-20-9-5-4-8-19(20)21(26)25-22(28)24-17-10-12-18(13-11-17)27-15-14-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14-15H2,(H2,24,25,26,28)
InChIKeyANAKBDHSGJWAMF-UHFFFAOYSA-N
MW461.43 g/mol
LogP5.93
Rot. Bonds6

About 2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide

2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17137849) has the molecular formula C22H25BrN2O2S and a molecular weight of 461.43 g/mol. Its IUPAC name is 2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17137849
Molecular FormulaC22H25BrN2O2S
Molecular Weight461.43 g/mol
Exact Mass460.08
IUPAC Name2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(OCCC2CCCCC2)cc1)c1ccccc1Br
InChIInChI=1S/C22H25BrN2O2S/c23-20-9-5-4-8-19(20)21(26)25-22(28)24-17-10-12-18(13-11-17)27-15-14-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14-15H2,(H2,24,25,26,28)
InChIKeyANAKBDHSGJWAMF-UHFFFAOYSA-N
XLogP5.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 55.93
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-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 17137888
3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17137923
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]furan-2-carboxamide
CID 17137830
methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178646
(E)-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17137826
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17137887
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17137899
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]hexanamide
CID 17137889
3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17150169
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide
CID 54791321
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
N-[4-(2-cyclohexylethoxy)phenyl]propanamide
CID 17137644

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide (CID 17137849) is 2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(OCCC2CCCCC2)cc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is ANAKBDHSGJWAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O2S/c23-20-9-5-4-8-19(20)21(26)25-22(28)24-17-10-12-18(13-11-17)27-15-14-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14-15H2,(H2,24,25,26,28).
What are the key properties of 2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide?
2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 461.43 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17137849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).