3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

C21H25N3O4S — CID 1345163

IUPAC3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O4S/c1-26-17-12-14(13-18(27-2)19(17)28-3)20(25)23-21(29)22-15-6-8-16(9-7-15)24-10-4-5-11-24/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,22,23,25,29)
InChIKeyTXEXZDJOYOQMIC-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.44
Rot. Bonds6

About 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 1345163) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID1345163
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O4S/c1-26-17-12-14(13-18(27-2)19(17)28-3)20(25)23-21(29)22-15-6-8-16(9-7-15)24-10-4-5-11-24/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,22,23,25,29)
InChIKeyTXEXZDJOYOQMIC-UHFFFAOYSA-N
XLogP3.44
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 1345163) is 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is TXEXZDJOYOQMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-26-17-12-14(13-18(27-2)19(17)28-3)20(25)23-21(29)22-15-6-8-16(9-7-15)24-10-4-5-11-24/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,22,23,25,29).
What are the key properties of 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 415.52 g/mol, XLogP of 3.44, 6 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-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1345163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).