3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide

C20H24N2O5S — CID 4943199

IUPAC3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
SMILESCCCOc1ccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H24N2O5S/c1-5-10-27-15-8-6-14(7-9-15)21-20(28)22-19(23)13-11-16(24-2)18(26-4)17(12-13)25-3/h6-9,11-12H,5,10H2,1-4H3,(H2,21,22,23,28)
InChIKeyMUOMTBHKQYPAJC-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.63
Rot. Bonds8

About 3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide

3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide (PubChem CID 4943199) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
PubChem CID4943199
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
SMILESCCCOc1ccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H24N2O5S/c1-5-10-27-15-8-6-14(7-9-15)21-20(28)22-19(23)13-11-16(24-2)18(26-4)17(12-13)25-3/h6-9,11-12H,5,10H2,1-4H3,(H2,21,22,23,28)
InChIKeyMUOMTBHKQYPAJC-UHFFFAOYSA-N
XLogP3.63
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.63
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-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4951613
3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067082
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
N-ethyl-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17234514
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5178536
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958021
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
N-[(3-fluoro-4-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2731090
4-propoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 4938795
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide (CID 4943199) is 3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide is CCCOc1ccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide?
The InChIKey is MUOMTBHKQYPAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-5-10-27-15-8-6-14(7-9-15)21-20(28)22-19(23)13-11-16(24-2)18(26-4)17(12-13)25-3/h6-9,11-12H,5,10H2,1-4H3,(H2,21,22,23,28).
What are the key properties of 3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide has a molecular weight of 404.49 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4943199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).