N-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide

C18H19NO2S — CID 163986172

IUPACN-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide
SMILESCCNC(=S)c1ccccc1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H19NO2S/c1-3-19-18(22)16-7-5-4-6-14(16)12-17(20)13-8-10-15(21-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,19,22)
InChIKeyTWNQAYSFKDQSRH-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.41
Rot. Bonds6

About N-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide

N-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide (PubChem CID 163986172) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide.

Molecular Properties

Compound NameN-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide
PubChem CID163986172
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC NameN-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide
SMILESCCNC(=S)c1ccccc1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H19NO2S/c1-3-19-18(22)16-7-5-4-6-14(16)12-17(20)13-8-10-15(21-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,19,22)
InChIKeyTWNQAYSFKDQSRH-UHFFFAOYSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.41
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-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide
CID 177493458
2-[2-(4-methoxybenzoyl)phenyl]acetic acid
CID 15621221
2-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]benzoic acid
CID 10756617
2-(2-fluoro-3-methoxyphenyl)-1-(4-methoxyphenyl)ethanone
CID 104793354
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 33275819
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
3-(2-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 13045747
N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylpropanamide
CID 94262490
1-(4-methoxyphenyl)-2-(4-propylphenyl)ethanone
CID 71380079
3-(4-methoxyphenyl)-N-methyl-3-oxopropanamide
CID 16751964
2-(5-ethylthiophen-2-yl)-1-(4-methoxyphenyl)ethanone
CID 62622229
1-(4-methoxyphenyl)-4-naphthalen-1-ylbutane-1,4-dione
CID 14529191

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide?
The IUPAC name of N-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide (CID 163986172) is N-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide.
What is the SMILES notation for N-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide?
The canonical SMILES for N-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide is CCNC(=S)c1ccccc1CC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide?
The InChIKey is TWNQAYSFKDQSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-3-19-18(22)16-7-5-4-6-14(16)12-17(20)13-8-10-15(21-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,19,22).
What are the key properties of N-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide?
N-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide has a molecular weight of 313.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide is sourced from PubChem (CID 163986172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).