N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

C19H20N2O5S — CID 2279251

IUPACN-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cccc(C(C)=O)c2)cc(OC)c1OC
InChIInChI=1S/C19H20N2O5S/c1-11(22)12-6-5-7-14(8-12)20-19(27)21-18(23)13-9-15(24-2)17(26-4)16(10-13)25-3/h5-10H,1-4H3,(H2,20,21,23,27)
InChIKeyROXFUFJMEHPXJK-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.04
Rot. Bonds6

About N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 2279251) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID2279251
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cccc(C(C)=O)c2)cc(OC)c1OC
InChIInChI=1S/C19H20N2O5S/c1-11(22)12-6-5-7-14(8-12)20-19(27)21-18(23)13-9-15(24-2)17(26-4)16(10-13)25-3/h5-10H,1-4H3,(H2,20,21,23,27)
InChIKeyROXFUFJMEHPXJK-UHFFFAOYSA-N
XLogP3.04
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1209253
3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158599
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918692
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide
CID 1227606
N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3737326
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
N-[(3-fluoro-4-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2731090
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2897228
3,4,5-trimethoxy-N-[[4-methyl-3-(2-phenylhydrazinyl)phenyl]carbamothioyl]benzamide
CID 88882873

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (CID 2279251) is N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2cccc(C(C)=O)c2)cc(OC)c1OC.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is ROXFUFJMEHPXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-11(22)12-6-5-7-14(8-12)20-19(27)21-18(23)13-9-15(24-2)17(26-4)16(10-13)25-3/h5-10H,1-4H3,(H2,20,21,23,27).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 388.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 2279251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).