3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide

C21H26N2O5S — CID 1048249

IUPAC3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccccc2OC)cc(OCC)c1OCC
InChIInChI=1S/C21H26N2O5S/c1-5-26-17-12-14(13-18(27-6-2)19(17)28-7-3)20(24)23-21(29)22-15-10-8-9-11-16(15)25-4/h8-13H,5-7H2,1-4H3,(H2,22,23,24,29)
InChIKeyHUTOWIGQRLJZIP-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.02
Rot. Bonds9

About 3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide

3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide (PubChem CID 1048249) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
PubChem CID1048249
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccccc2OC)cc(OCC)c1OCC
InChIInChI=1S/C21H26N2O5S/c1-5-26-17-12-14(13-18(27-6-2)19(17)28-7-3)20(24)23-21(29)22-15-10-8-9-11-16(15)25-4/h8-13H,5-7H2,1-4H3,(H2,22,23,24,29)
InChIKeyHUTOWIGQRLJZIP-UHFFFAOYSA-N
XLogP4.02
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.02
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-[(2-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1226908
3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1337775
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
3,4,5-triethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1048188
3,4,5-triethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3900124
N-[(2-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099525
N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953061
3-bromo-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1018499
N-[(2-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide (CID 1048249) is 3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide is CCOc1cc(C(=O)NC(=S)Nc2ccccc2OC)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide?
The InChIKey is HUTOWIGQRLJZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-26-17-12-14(13-18(27-6-2)19(17)28-7-3)20(24)23-21(29)22-15-10-8-9-11-16(15)25-4/h8-13H,5-7H2,1-4H3,(H2,22,23,24,29).
What are the key properties of 3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide?
3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide has a molecular weight of 418.52 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1048249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).