3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide

C22H24Cl2N2O2S — CID 17137923

IUPAC3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(OCCC2CCCCC2)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H24Cl2N2O2S/c23-17-12-16(13-18(24)14-17)21(27)26-22(29)25-19-6-8-20(9-7-19)28-11-10-15-4-2-1-3-5-15/h6-9,12-15H,1-5,10-11H2,(H2,25,26,27,29)
InChIKeySIFBKWTYXPYAQX-UHFFFAOYSA-N
MW451.42 g/mol
LogP6.47
Rot. Bonds6

About 3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide

3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17137923) has the molecular formula C22H24Cl2N2O2S and a molecular weight of 451.42 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17137923
Molecular FormulaC22H24Cl2N2O2S
Molecular Weight451.42 g/mol
Exact Mass450.09
IUPAC Name3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(OCCC2CCCCC2)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H24Cl2N2O2S/c23-17-12-16(13-18(24)14-17)21(27)26-22(29)25-19-6-8-20(9-7-19)28-11-10-15-4-2-1-3-5-15/h6-9,12-15H,1-5,10-11H2,(H2,25,26,27,29)
InChIKeySIFBKWTYXPYAQX-UHFFFAOYSA-N
XLogP6.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 56.47
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

methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178646
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 17137888
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17137887
2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17137849
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17137899
4-chloro-N-[4-(2-cyclohexylethoxy)phenyl]benzamide
CID 17137638
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]furan-2-carboxamide
CID 17137830
3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17150169
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]hexanamide
CID 17137889
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide
CID 54791321
(E)-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17137826
2-(4-chlorophenyl)-N-[4-(2-cyclohexylethoxy)phenyl]acetamide
CID 17137705

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide (CID 17137923) is 3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(OCCC2CCCCC2)cc1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is SIFBKWTYXPYAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2S/c23-17-12-16(13-18(24)14-17)21(27)26-22(29)25-19-6-8-20(9-7-19)28-11-10-15-4-2-1-3-5-15/h6-9,12-15H,1-5,10-11H2,(H2,25,26,27,29).
What are the key properties of 3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide?
3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 451.42 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17137923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).