N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide

C17H18N2O2S — CID 884883

IUPACN-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide
SMILESCCc1ccc(O)c(NC(=S)NC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C17H18N2O2S/c1-3-12-7-8-15(20)14(10-12)18-17(22)19-16(21)13-6-4-5-11(2)9-13/h4-10,20H,3H2,1-2H3,(H2,18,19,21,22)
InChIKeyDORFBWVYELUUHO-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.39
Rot. Bonds3

About N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide

N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide (PubChem CID 884883) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide
PubChem CID884883
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide
SMILESCCc1ccc(O)c(NC(=S)NC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C17H18N2O2S/c1-3-12-7-8-15(20)14(10-12)18-17(22)19-16(21)13-6-4-5-11(2)9-13/h4-10,20H,3H2,1-2H3,(H2,18,19,21,22)
InChIKeyDORFBWVYELUUHO-UHFFFAOYSA-N
XLogP3.39
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide
CID 2205920
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
CID 7325861
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]acetamide
CID 17099993
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide
CID 1344733
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099861
N-(ethylcarbamothioyl)-3-methylbenzamide
CID 4947765
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 23855649
N-[(2,4-dimethylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099918
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 21212588
N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide
CID 905209
N-(2-bromo-4-ethylphenyl)-3-methylbenzamide
CID 53268245

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide?
The IUPAC name of N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide (CID 884883) is N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide.
What is the SMILES notation for N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide?
The canonical SMILES for N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide is CCc1ccc(O)c(NC(=S)NC(=O)c2cccc(C)c2)c1.
What is the InChIKey of N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide?
The InChIKey is DORFBWVYELUUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-12-7-8-15(20)14(10-12)18-17(22)19-16(21)13-6-4-5-11(2)9-13/h4-10,20H,3H2,1-2H3,(H2,18,19,21,22).
What are the key properties of N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide?
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide has a molecular weight of 314.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide is sourced from PubChem (CID 884883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).