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

C20H23N3O3S — CID 1018666

IUPAC3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1OC
InChIInChI=1S/C20H23N3O3S/c1-25-17-10-5-14(13-18(17)26-2)19(24)22-20(27)21-15-6-8-16(9-7-15)23-11-3-4-12-23/h5-10,13H,3-4,11-12H2,1-2H3,(H2,21,22,24,27)
InChIKeyCTTNARFRMBYYMU-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.43
Rot. Bonds5

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

3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 1018666) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID1018666
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1OC
InChIInChI=1S/C20H23N3O3S/c1-25-17-10-5-14(13-18(17)26-2)19(24)22-20(27)21-15-6-8-16(9-7-15)23-11-3-4-12-23/h5-10,13H,3-4,11-12H2,1-2H3,(H2,21,22,24,27)
InChIKeyCTTNARFRMBYYMU-UHFFFAOYSA-N
XLogP3.43
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 1018666) is 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is CTTNARFRMBYYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-25-17-10-5-14(13-18(17)26-2)19(24)22-20(27)21-15-6-8-16(9-7-15)23-11-3-4-12-23/h5-10,13H,3-4,11-12H2,1-2H3,(H2,21,22,24,27).
What are the key properties of 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 385.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1018666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).