N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide

C18H20N2O2S — CID 58910568

IUPACN-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide
SMILESCCOc1cc(C)c(NC(=S)NC(=O)c2ccccc2)cc1C
InChIInChI=1S/C18H20N2O2S/c1-4-22-16-11-12(2)15(10-13(16)3)19-18(23)20-17(21)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H2,19,20,21,23)
InChIKeyLJNOODXBHZWITR-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.83
Rot. Bonds4

About N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide

N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide (PubChem CID 58910568) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide
PubChem CID58910568
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide
SMILESCCOc1cc(C)c(NC(=S)NC(=O)c2ccccc2)cc1C
InChIInChI=1S/C18H20N2O2S/c1-4-22-16-11-12(2)15(10-13(16)3)19-18(23)20-17(21)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H2,19,20,21,23)
InChIKeyLJNOODXBHZWITR-UHFFFAOYSA-N
XLogP3.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.83
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-[(2,5-diethoxyphenyl)carbamothioyl]benzamide
CID 13003888
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 22782999
3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1048249
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 1327269
N-[(2,5-dimethyl-4-pyridinyl)carbamothioyl]benzamide
CID 163254012
(4-ethoxy-2,5-dimethylphenyl)urea
CID 82492490
N-[(2-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1226908
N-[(2-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099525
N-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
CID 144672368
3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1337775
(4-ethoxy-2,5-dimethylphenyl)-phenylmethanone
CID 82628812

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide (CID 58910568) is N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide is CCOc1cc(C)c(NC(=S)NC(=O)c2ccccc2)cc1C.
What is the InChIKey of N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide?
The InChIKey is LJNOODXBHZWITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-4-22-16-11-12(2)15(10-13(16)3)19-18(23)20-17(21)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H2,19,20,21,23).
What are the key properties of N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide?
N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide has a molecular weight of 328.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 58910568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).